Stefano Curtarolo

Journal Article npj Computational Materials · December 1, 2024 Large-density functional theory (DFT) databases are a treasure trove of energies, forces, and stresses that can be used to train machine-learned interatomic potentials for atomistic modeling. Herein, we employ structural relaxations from the AFLOW database ... Full text Cite

Synthesis and properties of (Hf,Mo,Ti,W,Zr)B2–(Hf,Mo,Ti,W,Zr)C dual phase ceramics

Journal Article Journal of the European Ceramic Society · November 1, 2024 Dense, dual phase (Hf,Mo,Ti,W,Zr)B2–(Hf,Mo,Ti,W,Zr)C ceramics were synthesized with varying contents of Mo and W. The final (Hf0.317Mo0.025Ti0.317W0.025Zr0.317)C–(Hf0.317Mo0.025Ti0.317W0.025Zr0.317)B2 was a nominally pure, dual phase ceramic, while composi ... Full text Cite

Thermal and electrical properties of single-phase high entropy carbide ceramics

Journal Article Journal of the American Ceramic Society · September 1, 2024 Thermal and electrical properties were investigated for five nominally phase-pure high entropy carbide ceramics. The compositions (Hf0.2Nb0.2Ta0.2Ti0.2Zr0.2)C, (Cr0.2Hf0.2Ta0.2Ti0.2Zr0.2)C, (Hf0.2Mo0.2Ta0.2Ti0.2Zr0.2)C, (Hf0.2Ta0.2Ti0.2W0.2Zr0.2)C, and (Hf ... Full text Cite

Fermi energy engineering of enhanced plasticity in high-entropy carbides

Journal Article Acta Materialia · September 1, 2024 Mechanical properties of a range of high-entropy rocksalt carbides are investigated via ab-initio modeling and experimental verification. It is found that elastic constants, hardness, and fracture resistance depend on the electronic structure of the system ... Full text Cite

Thermodynamic analysis of metal segregation in dual phase high entropy ceramics

Journal Article Journal of Materiomics · July 1, 2024 Equilibrium Gibbs' free energy calculations were used to determine metal segregation trends between boride and carbide solid solutions containing two metals that are relevant to dual phase high entropy ceramics. The model predicted that Ti had the stronges ... Full text Cite

A super-hard high entropy boride containing Hf, Mo, Ti, V, and W

Journal Article Journal of the American Ceramic Society · July 1, 2024 Super-hard (Hf,Mo,Ti,V,W)B2 was synthesized by boro-carbothermal reduction and densified by spark plasma sintering. This composition was produced for the first time as a single-phase ceramic in the present research. The optimized ceramic had a single hexag ... Full text Cite

The AFLOW library of crystallographic prototypes: Part 4

Journal Article Computational Materials Science · May 1, 2024 The AFLOW Library of Crystallographic Prototypes has been updated to include an additional 683 entries, which now reaches 1,783 prototypes. We have also made some changes to the presentation of the entries, including a more consistent definition of the AFL ... Full text Cite

Hardness of single phase high entropy carbide ceramics with different compositions

Journal Article Journal of Applied Physics · April 28, 2024 Five high entropy carbide ceramics, (Hf0.2,Nb0.2,Ta0.2,Ti0.2,Zr0.2)C, (Cr0.2,Hf0.2,Ta0.2,Ti0.2,Zr0.2)C, (Hf0.2,Mo0.2,Ta0.2,Ti0.2,Zr0.2)C, (Hf0.2,Ta0.2,Ti0.2,W0.2,Zr0.2)C, and (Hf0.2,Mo0.2,Ti0.2,W0.2,Zr0.2)C, were synthesized by carbothermal reduction of ox ... Full text Cite

Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation.

Journal Article Nano letters · April 2024 Controlling the magnetic state of two-dimensional (2D) materials is crucial for spintronics. By employing data-mining and autonomous density functional theory calculations, we demonstrate the switching of magnetic properties of 2D non-van der Waals materia ... Full text Cite

Materials design for hypersonics.

Journal Article Nature communications · April 2024 Hypersonic vehicles must withstand extreme conditions during flights that exceed five times the speed of sound. These systems have the potential to facilitate rapid access to space, bolster defense capabilities, and create a new paradigm for transcontinent ... Full text Cite

A priori procedure to establish spinodal decomposition in alloys

Journal Article Acta Materialia · March 1, 2024 Spinodal decomposition can improve a number of essential properties in materials, especially hardness. Yet, the theoretical prediction of the onset of this phenomenon (e.g., temperature) and its microstructure (e.g., wavelength) often requires input parame ... Full text Cite

Bayesian active machine learning for Cluster expansion construction

Journal Article Computational Materials Science · January 5, 2024 The Cluster expansion (CE) is a powerful method for representing the energetics of alloys from a fit to first principles energies. However, many common fitting methods are computationally demanding and do not provide the guarantee that the system's ground ... Full text Cite

Special glass structures for first principles studies of bulk metallic glasses

Journal Article Acta Materialia · January 1, 2024 The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has traditionally required large supercells that are unfortunately computationally demand ... Full text Cite

Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery.

Journal Article Nature · January 2024 The need for improved functionalities in extreme environments is fuelling interest in high-entropy ceramics1-3. Except for the computational discovery of high-entropy carbides, performed with the entropy-forming-ability descriptor4, m ... Full text Cite

AFLOW-CCE for the thermodynamics of ionic materials.

Journal Article The Journal of chemical physics · January 2024 Accurate thermodynamic stability predictions enable data-driven computational materials design. Standard density functional theory (DFT) approximations have limited accuracy with average errors of a few hundred meV/atom for ionic materials, such as oxides ... Full text Cite

AFLOW for Alloys

Journal Article Journal of Phase Equilibria and Diffusion · January 1, 2024 Many different types of phases can form within alloys, from highly-ordered intermetallic compounds, to structurally-ordered but chemically-disordered solid solutions, and structurally-disordered (i.e. amorphous) metallic glasses. The different types of pha ... Full text Cite

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Journal Article Digital Discovery · January 1, 2024 The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. ... Full text Cite

Shared metadata for data-centric materials science.

Journal Article Scientific data · September 2023 Full text Cite

Boro/carbothermal reduction co-synthesis of dual-phase high-entropy boride-carbide ceramics

Journal Article Journal of the European Ceramic Society · June 1, 2023 Dense, dual-phase (Cr,Hf,Nb,Ta,Ti,Zr)B2-(Cr,Hf,Nb,Ta,Ti,Zr)C ceramics were synthesized by boro/carbothermal reduction of oxides and densified by spark plasma sintering. The high-entropy carbide content was about 14.5 wt%. Grain growth was suppressed by the ... Full text Cite

Design rules for the thermal and elastic properties of rare-earth disilicates

Journal Article Materialia · May 1, 2023 Rare-earth silicates are the current standard material for use as environmental barrier coatings for SiC-based ceramic matrix composites as hot-section components in gas-turbine engines. Expanding the design space to all available rare-earth elements to fa ... Full text Cite

Machine learned interatomic potentials for ternary carbides trained on the AFLOW database

Synthesis and properties of (Hf,Mo,Ti,W,Zr)B2–(Hf,Mo,Ti,W,Zr)C dual phase ceramics

Thermal and electrical properties of single-phase high entropy carbide ceramics

Fermi energy engineering of enhanced plasticity in high-entropy carbides

Thermodynamic analysis of metal segregation in dual phase high entropy ceramics

A super-hard high entropy boride containing Hf, Mo, Ti, V, and W

The AFLOW library of crystallographic prototypes: Part 4

Hardness of single phase high entropy carbide ceramics with different compositions

Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation.

Materials design for hypersonics.

A priori procedure to establish spinodal decomposition in alloys

Bayesian active machine learning for Cluster expansion construction

Special glass structures for first principles studies of bulk metallic glasses

Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery.

AFLOW-CCE for the thermodynamics of ionic materials.

AFLOW for Alloys

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Shared metadata for data-centric materials science.

Journal Article Scientific data · September 2023 Full text Cite

Boro/carbothermal reduction co-synthesis of dual-phase high-entropy boride-carbide ceramics

Design rules for the thermal and elastic properties of rare-earth disilicates

Influence of processing on the microstructural evolution and multiscale hardness in titanium carbonitrides (TiCN) produced via field assisted sintering technology

Journal Article Materialia · March 1, 2023 Titanium carbonitride (TiCN) is an advanced, high-performance hard ceramic of great commercial importance that has been widely developed and employed. Nonetheless, it has only been in recent years that binderless titanium carbonitride bulk ceramics have be ... Full text Cite

QH-POCC: Taming tiling entropy in thermal expansion calculations of disordered materials

Journal Article Acta Materialia · February 15, 2023 Disordered materials are attracting considerable attention because of their enhanced properties compared to their ordered analogs, making them particularly suitable for high-temperature applications. The feasibility of incorporating these materials into ne ... Full text Cite

aflow++: A C++ framework for autonomous materials design

Journal Article Computational Materials Science · January 25, 2023 The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an i ... Full text Cite

aflow.org: A web ecosystem of databases, software and tools

Journal Article Computational Materials Science · January 5, 2023 To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it — all while considering the diversity of users’ ... Full text Cite

Plasmonic high-entropy carbides.

Journal Article Nature communications · October 2022 Discovering multifunctional materials with tunable plasmonic properties, capable of surviving harsh environments is critical for advanced optical and telecommunication applications. We chose high-entropy transition-metal carbides because of their exception ... Full text Cite

The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure.

Journal Article Angewandte Chemie (International ed. in English) · August 2022 A metallic, covalently bonded carbon allotrope is predicted via first principles calculations. It is composed of an sp3 carbon framework that acts as a diamond anvil cell by constraining the distance between parallel cis-polyacetylene chains. Th ... Full text Cite

Roadmap on Machine learning in electronic structure

Journal Article Electronic Structure · June 1, 2022 In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by ... Full text Cite

Two-Layer High-Throughput: Effective Mass Calculations Including Warping

Journal Article Engineering · March 1, 2022 In this paper, we perform two-layer high-throughput calculations. In the first layer, which involves changing the crystal structure and/or chemical composition, we analyze selected III–V semiconductors, filled and unfilled skutterudites, as well as rock sa ... Full text Cite

Physics in the Machine: Integrating Physical Knowledge in Autonomous Phase-Mapping

Journal Article Frontiers in Physics · February 16, 2022 Application of artificial intelligence (AI), and more specifically machine learning, to the physical sciences has expanded significantly over the past decades. In particular, science-informed AI, also known as scientific AI or inductive bias AI, has grown ... Full text Cite

Data-Driven Quest for Two-Dimensional Non-van der Waals Materials.

Journal Article Nano letters · February 2022 Two-dimensional (2D) materials are frequently associated with the sheets forming bulk layered compounds bonded by van der Waals (vdW) forces. The anisotropy and weak interaction between the sheets have also been the main criteria in the computational searc ... Full text Cite

High-entropy ceramics: Propelling applications through disorder

Journal Article MRS Bulletin · February 1, 2022 Disorder enhances desired properties, as well as creating new avenues for synthesizing materials. For instance, hardness and yield stress are improved by solid-solution strengthening, a result of distortions and atomic-size mismatches. Thermochemical stabi ... Full text Cite

AFLOW-XtalFinder: a reliable choice to identify crystalline prototype

Journal Article npj Computational Materials · December 1, 2021 The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures. The open-source AFLOW-XtalFinder package was developed to solve this problem. It symbolically maps structu ... Full text Cite

Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy

Journal Article npj Computational Materials · December 1, 2021 While rhenium is an ideal material for rapid thermal cycling applications under high temperatures, such as rocket engine nozzles, its high cost limits its widespread use and prompts an exploration of viable cost-effective substitutes. In prior work, we ide ... Full text Cite

Advanced modeling of materials with PAOFLOW 2.0: New features and software design

Journal Article Computational Materials Science · December 1, 2021 Recent research in materials science opens exciting perspectives to design novel quantum materials and devices, but it calls for quantitative predictions of properties which are not accessible in standard first principles packages. PAOFLOW, is a software t ... Full text Cite

Enhancing ductility in bulk metallic glasses by straining during cooling

Journal Article Communications Materials · December 1, 2021 Most of the known bulk metallic glasses lack sufficient ductility or toughness when fabricated under conditions resulting in bulk glass formation. To address this major shortcoming, processing techniques to improve ductility that mechanically affect the gl ... Full text Cite

The AFLOW Library of Crystallographic Prototypes: Part 3

Journal Article Computational Materials Science · November 1, 2021 The AFLOW Library of Crystallographic Prototypes has been extended to include a total of 1,100 common crystal structural prototypes (510 new ones with Part 3), comprising all of the inorganic crystal structures defined in the seven-volume Strukturbericht s ... Full text Cite

Entropy Landscaping of High-Entropy Carbides.

Journal Article Advanced materials (Deerfield Beach, Fla.) · October 2021 The entropy landscape of high-entropy carbides can be used to understand and predict their structure, properties, and stability. Using first principles calculations, the individual and temperature-dependent contributions of vibrational, electronic, and con ... Full text Cite

Settling the matter of the role of vibrations in the stability of high-entropy carbides.

Journal Article Nature communications · September 2021 High-entropy ceramics are attracting significant interest due to their exceptional chemical stability and physical properties. While configurational entropy descriptors have been successfully implemented to predict their formation and even to discover new ... Full text Cite

Carbon stoichiometry and mechanical properties of high entropy carbides

Journal Article Acta Materialia · August 15, 2021 The search for new materials via compositional exploration has recently led to the discovery of entropy stabilized and high entropy ceramics. The chemical diversity in the cation sublattice of high entropy ceramics has led to many enhanced properties and a ... Full text Cite

OPTIMADE, an API for exchanging materials data.

Journal Article Scientific data · August 2021 The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v ... Full text Cite

Machine learning for alloys

Journal Article Nature Reviews Materials · August 1, 2021 Alloy modelling has a history of machine-learning-like approaches, preceding the tide of data-science-inspired work. The dawn of computational databases has made the integration of analysis, prediction and discovery the key theme in accelerated alloy resea ... Full text Cite

Tin-pest problem as a test of density functionals using high-throughput calculations

Journal Article Physical Review Materials · August 1, 2021 At ambient pressure tin transforms from its ground state, the semimetal α-Sn (diamond structure), to metallic β-Sn at 13°C (286 K). There may be a further transition to a simple hexagonal phase, γ-Sn, above 450 K. These relatively low transition temperatur ... Full text Cite

Automated coordination corrected enthalpies with AFLOW-CCE

Journal Article Physical Review Materials · April 1, 2021 The computational design of materials with ionic bonds poses a critical challenge to thermodynamic modeling since density functional theory yields inaccurate predictions of their formation enthalpies. Progress requires leveraging physically insightful corr ... Full text Cite

Networks of materials: Construction and structural analysis

Journal Article AIChE Journal · March 1, 2021 Modeling and analysis of the materials universe is an emerging area of research with many important applications in materials science. The main goal is to create a map of materials which allows not only to visualize and navigate the materials space, but al ... Full text Cite

Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe

Journal Article npj Computational Materials · December 1, 2020 Ferroelectric Rashba semiconductors (FERSCs) have recently emerged as a promising class of spintronics materials. The peculiar coupling between spin and polar degrees of freedom responsible for several exceptional properties, including ferroelectric switch ... Full text Cite

Discovery of high-entropy ceramics via machine learning

Journal Article npj Computational Materials · December 1, 2020 Although high-entropy materials are attracting considerable interest due to a combination of useful properties and promising applications, predicting their formation remains a hindrance for rational discovery of new systems. Experimental approaches are bas ... Full text Cite

High-throughput study of the static dielectric constant at high temperatures in oxide and fluoride cubic perovskites

Journal Article Physical Review Materials · November 13, 2020 Using finite-temperature phonon calculations and the Lyddane-Sachs-Teller relations, we calculate ab initio the static dielectric constants of 78 semiconducting oxides and fluorides with cubic perovskite structures at 1000 K. We first compare our method wi ... Full text Cite

On-the-fly closed-loop materials discovery via Bayesian active learning.

Journal Article Nature communications · November 2020 Active learning-the field of machine learning (ML) dedicated to optimal experiment design-has played a part in science as far back as the 18th century when Laplace used it to guide his discovery of celestial mechanics. In this work, we focus a closed-loop, ... Full text Cite

First Principles Investigation of Cold Curves of Metals

Journal Article Israel Journal of Chemistry · August 1, 2020 The rapid development of better high pressure experimental techniques combined with efficient and accurate density functional calculations of the structural properties of materials provide a new avenue to promote the study of materials at high pressures, w ... Full text Cite

Correction: QSAR without borders.

Journal Article Chemical Society reviews · June 2020 Correction for 'QSAR without borders' by Eugene N. Muratov et al., Chem. Soc. Rev., 2020, DOI: 10.1039/d0cs00098a. ... Full text Cite

High-entropy ceramics

Journal Article Nature Reviews Materials · April 1, 2020 Disordered multicomponent systems, occupying the mostly uncharted centres of phase diagrams, were proposed in 2004 as innovative materials with promising applications. The idea was to maximize the configurational entropy to stabilize (near) equimolar mixtu ... Full text Cite

Vibrational spectral fingerprinting for chemical recognition of biominerals.

Journal Article Chemphyschem : a European journal of chemical physics and physical chemistry · April 2020 Pathologies associated with calcified tissue, such as osteoporosis, demand in vivo and/or in situ spectroscopic analysis to assess the role of chemical substitutions in the inorganic component. High energy X-ray or NMR spectroscopies are impractical or dam ... Full text Cite

High-Throughput Computational Search for Half-Metallic Oxides.

Journal Article Molecules (Basel, Switzerland) · April 2020 Half metals are a peculiar class of ferromagnets that have a metallic density of states at the Fermi level in one spin channel and simultaneous semiconducting or insulating properties in the opposite one. Even though they are very desirable for spintronics ... Full text Cite

Ultrathin SnTe films as a route towards all-in-one spintronics devices

Journal Article 2D Materials · January 1, 2020 Spin transistors based on a semiconducting channel attached to ferromagnetic electrodes suffer from fast spin decay and extremely low spin injection/detection efficiencies. Here, we propose an alternative all-in-one spin device whose operation principle re ... Full text Cite

Machine Learning and High-Throughput Approaches to Magnetism

Chapter · January 1, 2020 Magnetic materials have underpinned human civilization for at least one millennium and now find applications in the most diverse technologies, ranging from data storage, to energy production and delivery, to sensing. Such great diversity, associated to the ... Full text Cite

Coordination corrected ab initio formation enthalpies

Journal Article npj Computational Materials · December 1, 2019 The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the “coordination c ... Full text Cite

Unavoidable disorder and entropy in multi-component systems

Journal Article npj Computational Materials · December 1, 2019 The need for improved functionalities is driving the search for more complicated multi-component materials. Despite the factorially increasing composition space, ordered compounds with four or more species are rare. Here, we unveil the competition between ... Full text Cite

Predicting superhard materials via a machine learning informed evolutionary structure search

Journal Article npj Computational Materials · December 1, 2019 The computational prediction of superhard materials would enable the in silico design of compounds that could be used in a wide variety of technological applications. Herein, good agreement was found between experimental Vickers hardnesses, Hv, of a wide r ... Full text Cite

Parametrically constrained geometry relaxations for high-throughput materials science

Journal Article npj Computational Materials · December 1, 2019 Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations. Unfortunately, many of the traditional methods fail when the global crystal symmetry is broken, even when the distor ... Full text Cite

Thermoelectric Properties of Minerals with the Mawsonite Structure

Journal Article ACS Applied Energy Materials · November 25, 2019 Synthetic copper sulfides have emerged as promising nontoxic and low-cost materials for thermoelectric power generation in low-grade waste heat recovery systems. Similarly to tetrahedrite and colusite, mawsonite Cu6Fe2SnS8 exhibits a modified corner sharin ... Full text Cite

Metallic glasses for biodegradable implants

Journal Article Acta Materialia · September 1, 2019 Metallic glasses are excellent candidates for biomedical implant applications due to their inherent strength and corrosion resistance. However, use of metallic glasses in structural applications is limited because bulk dimensions are challenging to achieve ... Full text Cite

Mechanical Properties of Chemically Modified Clay.

Journal Article Scientific reports · September 2019 Serpentine clay minerals are found in many geological settings. The rich diversity, both in chemical composition and crystal structure, alters the elastic behavior of clay rocks significantly, thus modifying seismic and sonic responses to shaley sequences. ... Full text Cite

AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

Journal Article Physical Review Materials · July 8, 2019 Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting their applicability in autonomous high-throughput workflows. Here, the three- ... Full text Cite

The AFLOW Library of Crystallographic Prototypes: Part 2

Journal Article Computational Materials Science · April 15, 2019 Materials discovery via high-throughput methods relies on the availability of structural prototypes, which are generally decorated with varying combinations of elements to produce potential new materials. To facilitate the automatic generation of these mat ... Full text Cite

XTALOPT Version r12: An open-source evolutionary algorithm for crystal structure prediction

Journal Article Computer Physics Communications · April 1, 2019 Version 12 of XTALOPT, an evolutionary algorithm for crystal structure prediction, is now available for download from the CPC program library or the XTALOPT website, http://xtalopt.github.io. The new version includes: a method for calculating hardness usin ... Full text Cite

Phase stability and mechanical properties of novel high entropy transition metal carbides

Journal Article Acta Materialia · March 1, 2019 Twelve different equiatomic five-metal carbides of group IVB, VB, and VIB refractory transition metals are synthesized via high-energy ball milling and spark plasma sintering. Implementation of a newly developed ab initio entropy descriptor aids in selecti ... Full text Cite

Giant spin Hall effect in two-dimensional monochalcogenides

Journal Article 2D Materials · February 8, 2019 One of the most exciting properties of two dimensional materials is their sensitivity to external tuning of the electronic properties, for example via electric field or strain. Recently discovered analogues of phosphorene, group-IV monochalcogenides (MX wi ... Full text Cite

The 2019 materials by design roadmap

Journal Article Journal of Physics D: Applied Physics · January 2, 2019 Advances in renewable and sustainable energy technologies critically depend on our ability to design and realize materials with optimal properties. Materials discovery and design efforts ideally involve close coupling between materials prediction, synthesi ... Full text Cite

AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis.

Journal Article Journal of chemical information and modeling · December 2018 A priori prediction of phase stability of materials is a challenging practice, requiring knowledge of all energetically competing structures at formation conditions. Large materials repositories-housing properties of both experimental and hypothetical comp ... Full text Cite

Machine learning modeling of superconducting critical temperature

Journal Article npj Computational Materials · December 1, 2018 Superconductivity has been the focus of enormous research effort since its discovery more than a century ago. Yet, some features of this unique phenomenon remain poorly understood; prime among these is the connection between superconductivity and chemical/ ... Full text Cite

Vibrational Properties of Metastable Polymorph Structures by Machine Learning.

Journal Article Journal of chemical information and modeling · December 2018 Despite vibrational properties being critical for the ab initio prediction of finite-temperature stability as well as thermal conductivity and other transport properties of solids, their inclusion in ab initio materials repositories has been hindered by ex ... Full text Cite

High-entropy high-hardness metal carbides discovered by entropy descriptors.

Journal Article Nature communications · November 2018 High-entropy materials have attracted considerable interest due to the combination of useful properties and promising applications. Predicting their formation remains the major hindrance to the discovery of new systems. Here we propose a descriptor-entropy ... Full text Cite

The search for high entropy alloys: A high-throughput ab-initio approach

Journal Article Acta Materialia · October 15, 2018 While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting “in silico” the solid solution forming ability of multi-component systems remains yet to be developed. In this a ... Full text Cite

AFLOW-ML: A RESTful API for machine-learning predictions of materials properties

Journal Article Computational Materials Science · September 1, 2018 Machine learning approaches, enabled by the emergence of comprehensive databases of materials properties, are becoming a fruitful direction for materials analysis. As a result, a plethora of models have been constructed and trained on existing data to pred ... Full text Cite

Data-driven design of inorganic materials with the Automatic Flow Framework for Materials Discovery

Journal Article MRS Bulletin · September 1, 2018 The expansion of programmatically accessible materials data has cultivated opportunities for data-driven approaches. Workflows such as the Automatic Flow Framework for Materials Discovery not only manage the generation, storage, and dissemination of materi ... Full text Cite

SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates

Journal Article Physical Review Materials · August 7, 2018 The lack of reliable methods for identifying descriptors - the sets of parameters capturing the underlying mechanisms of a material's property - is one of the key factors hindering efficient materials development. Here, we propose a systematic approach for ... Full text Cite

AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals.

Journal Article Acta crystallographica. Section A, Foundations and advances · May 2018 Determination of the symmetry profile of structures is a persistent challenge in materials science. Results often vary amongst standard packages, hindering autonomous materials development by requiring continuous user attention and educated guesses. This a ... Full text Cite

Spinodal Superlattices of Topological Insulators

Journal Article Chemistry of Materials · April 10, 2018 Spinodal decomposition is proposed for stabilizing self-assembled interfaces between topological insulators (TIs) by combining layers of iso-structural and iso-valent TlBiX2 (X = S, Se, Te) materials. The composition range for gapless states is addressed c ... Full text Cite

PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials

Journal Article Computational Materials Science · February 15, 2018 PAOFLOW is a utility for the analysis and characterization of materials properties from the output of electronic structure calculations. By exploiting an efficient procedure to project the full plane-wave solution on a reduced space of atomic orbitals, PAO ... Full text Cite

The Structure and Composition Statistics of 6A Binary and Ternary Crystalline Materials.

Journal Article Inorganic chemistry · January 2018 The fundamental principles underlying the arrangement of elements into solid compounds with an enormous variety of crystal structures are still largely unknown. This study presents a general overview of the structure types appearing in an important subset ... Full text Cite

An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW - AAPL Automatic Anharmonic Phonon Library

Journal Article npj Computational Materials · December 1, 2017 One of the most accurate approaches for calculating lattice thermal conductivity, κ ℓ DMPSID=1, is solving the Boltzmann transport equation starting from third-order anharmonic force constants. In addition to the underlying approximations of ab-initio para ... Full text Cite

Systematic Band Gap Tuning of BaSnO3 via Chemical Substitutions: The Role of Clustering in Mixed-Valence Perovskites

Journal Article Chemistry of Materials · November 14, 2017 By combining high-throughput experiments and first-principles calculations based on the DFT-ACBN0 approach, we have investigated the energy band gap of Sr-, Pb-, and Bi-substituted BaSnO3 over wide concentration ranges. We show that the band gap energy can ... Full text Cite

Improved electronic structure and magnetic exchange interactions in transition metal oxides.

Journal Article Journal of physics. Condensed matter : an Institute of Physics journal · November 2017 We discuss the application of the Agapito Curtarolo and Buongiorno Nardelli (ACBN0) pseudo-hybrid Hubbard density functional to several transition metal oxides. For simple binary metal oxides, ACBN0 is found to be a fast, reasonably accurate and parameter- ... Full text Cite

AFLUX: The LUX materials search API for the AFLOW data repositories

Journal Article Computational Materials Science · September 1, 2017 Automated computational materials science frameworks rapidly generate large quantities of materials data for accelerated materials design. In order to take advantage of these large databases, users should have the ability to efficiently search and extract ... Full text Cite

How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids

Journal Article Chemistry of Materials · August 8, 2017 Computing vibrational free energies (Fvib) and entropies (Svib) has posed a long-standing challenge to the high-throughput ab initio investigation of finite temperature properties of solids. Here, we use machine-learning techniques to efficiently predict F ... Full text Cite

The AFLOW Library of Crystallographic Prototypes: Part 1

Journal Article Computational Materials Science · August 1, 2017 An easily available resource of common crystal structures is essential for researchers, teachers, and students. For many years this was provided by the U.S. Naval Research Laboratory's Crystal Lattice Structures web page, which contained nearly 300 crystal ... Full text Cite

AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians

Journal Article Computational Materials Science · August 1, 2017 Tight-binding models provide a conceptually transparent and computationally efficient method to represent the electronic properties of materials. With AFLOWπ we introduce a framework for high-throughput first principles calculations that automatically gene ... Full text Cite

Molybdenum-titanium phase diagram evaluated from ab initio calculations

Journal Article Physical Review Materials · July 20, 2017 The design of next generation β-type titanium implants requires detailed knowledge of the relevant stable and metastable phases at temperatures where metallurgical heat treatments can be performed. Recently, a standard specification for surgical implant ap ... Full text Cite

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Journal Article Physical Review Materials · June 19, 2017 Thorough characterization of the thermomechanical properties of materials requires difficult and time-consuming experiments. This severely limits the availability of data and is one of the main obstacles for the development of effective accelerated materia ... Full text Cite

Universal fragment descriptors for predicting properties of inorganic crystals.

Journal Article Nature communications · June 2017 Although historically materials discovery has been driven by a laborious trial-and-error process, knowledge-driven materials design can now be enabled by the rational combination of Machine Learning methods and materials databases. Here, data from the AFLO ... Full text Cite

Accelerated discovery of new magnets in the Heusler alloy family.

Journal Article Science advances · April 2017 Magnetic materials underpin modern technologies, ranging from data storage to energy conversion to contactless sensing. However, the development of a new high-performance magnet is a long and often unpredictable process, and only about two dozen magnets ar ... Full text Cite

High throughput combinatorial method for fast and robust prediction of lattice thermal conductivity

Journal Article Scripta Materialia · March 1, 2017 The lack of computationally inexpensive and accurate ab-initio based methodologies to predict lattice thermal conductivity, without computing the anharmonic force constants or time-consuming ab-initio molecular dynamics, is one of the obstacles preventing ... Full text Cite

A computational high-throughput search for new ternary superalloys

Journal Article Acta Materialia · January 1, 2017 In 2006, a novel cobalt-based superalloy was discovered [1] with mechanical properties better than some conventional nickel-based superalloys. As with conventional superalloys, its high performance arises from the precipitate-hardening effect of a coherent ... Full text Cite

The effect of lattice stability determination on the computational phase diagrams of intermetallic alloys

Journal Article Journal of Alloys and Compounds · January 1, 2017 The evaluation of lattice stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems where its effect ... Full text Cite

The maximum edge weight clique problem: Formulations and solution approaches

Chapter · January 1, 2017 Given an edge-weighted graph, the maximum edge weight clique (MEWC) problem is to find a clique that maximizes the sum of edge weights within the corresponding complete subgraph. This problem generalizes the classical maximum clique problem and finds many ... Full text Cite

High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

Journal Article Computational Materials Science · December 1, 2016 In order to calculate thermal properties in automatic fashion, the Quasi-Harmonic Approximation (QHA) has been combined with the Automatic Phonon Library (APL) and implemented within the AFLOW framework for high-throughput computational materials science. ... Full text Cite

Crystallization behavior upon heating and cooling in Cu50Zr50 metallic glass thin films

Journal Article Acta Materialia · December 1, 2016 We have investigated the crystallization kinetics of Cu50Zr50 metallic glass thin films using nanocalorimetry. The crystallization process is growth-controlled during heating and nucleation-controlled during cooling, resulting in different critical heating ... Full text Cite

All The Catalytic Active Sites of MoS₂ for Hydrogen Evolution.

Journal Article Journal of the American Chemical Society · December 2016 MoS2 presents a promising low-cost catalyst for the hydrogen evolution reaction (HER), but the understanding about its active sites has remained limited. Here we present an unambiguous study of the catalytic activities of all possible reaction s ... Full text Cite

Modeling the Thermoelectric Properties of Ti5O9 Magnéli Phase Ceramics

Journal Article Journal of Electronic Materials · November 1, 2016 Magnéli phase Ti5O9 ceramics with 200-nm grain-size were fabricated by hot-pressing nanopowders of titanium and anatase TiO2 at 1223 K. The thermoelectric properties of these ceramics were investigated from room temperature to 1076 K. We show that the expe ... Full text Cite

Evaluation of the tantalum-titanium phase diagram from ab-initio calculations

Journal Article Acta Materialia · November 1, 2016 The thermodynamic properties of the Ta-Ti binary system below 900 °C are not well known. In particular, the location and shape of the solvus between the phase separation region at low temperatures and the solid solution at high temperatures are not well de ... Full text Cite

Accurate ab initio tight-binding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principles

Journal Article Physical Review B · October 26, 2016 The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing and degeneracies. ... Full text Cite

Modeling off-stoichiometry materials with a high-throughput ab-initio approach

Journal Article Chemistry of Materials · September 27, 2016 Predicting material properties of off-stoichiometry systems remains a long-standing and formidable challenge in rational materials design. A proper analysis of such systems by means of a supercell approach requires the exhaustive consideration of all possi ... Full text Cite

Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations

Journal Article Journal of Applied Physics · September 7, 2016 Density functional theory calculations were carried out for three entropic rocksalt oxides, (Mg0.1Co0.1Ni0.1Cu0.1Zn0.1)O0.5, termed J14, and J14 + Li and J14 + Sc, to understand the role of charge neutrality and electronic states on their properties, and t ... Full text Cite

Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases.

Journal Article Nature communications · August 2016 Metallic glasses attract considerable interest due to their unique combination of superb properties and processability. Predicting their formation from known alloy parameters remains the major hindrance to the discovery of new systems. Here, we propose a d ... Full text Cite

Numerical algorithm for ṕolya enumeration theorem

Journal Article ACM Journal of Experimental Algorithmics · August 1, 2016 Although the Ṕolya enumeration theorem has been used extensively for decades, an optimized, purely numerical algorithm for calculating its coefficients is not readily available. We present such an algorithm for finding the number of unique colorings of a f ... Full text Cite

Accurate tight-binding Hamiltonians for two-dimensional and layered materials

Journal Article Physical Review B · March 22, 2016 We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic-orbital basis sets. By systematically increasing the completeness of the basis ... Full text Cite

First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides.

Journal Article Physical chemistry chemical physics : PCCP · February 2016 High-throughput ab initio calculations, cluster expansion techniques, and thermodynamic modeling have been synergistically combined to characterize the binodal and the spinodal decompositions features in the pseudo-binary lead chalcogenides PbSe-PbTe, PbS- ... Full text Cite

Accurate tight-binding Hamiltonian matrices from ab initio calculations: Minimal basis sets

Journal Article Physical Review B · January 5, 2016 Projection of Bloch states obtained from quantum-mechanical calculations onto atomic orbitals is the fastest scheme to construct ab initio tight-binding Hamiltonian matrices. However, the presence of spurious states and unphysical hybridizations of the tig ... Full text Cite

High-throughput computation of thermal conductivity of high-temperature solid phases: The case of oxide and fluoride perovskites

Journal Article Physical Review X · January 1, 2016 Using finite-temperature phonon calculations and machine-learning methods, we assess the mechanical stability of about 400 semiconducting oxides and fluorides with cubic perovskite structures at 0, 300, and 1000 K. We find 92 mechanically stable compounds ... Full text Cite

Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites.

Journal Article Nature materials · December 2015 Filled skutterudites R(x)Co4Sb12 are excellent n-type thermoelectric materials owing to their high electronic mobility and high effective mass, combined with low thermal conductivity associated with the addition of filler atoms into the void site. The favo ... Full text Cite

The AFLOW standard for high-throughput materials science calculations

Journal Article Computational Materials Science · October 1, 2015 Abstract The Automatic-Flow (AFLOW) standard for the high-throughput construction of materials science electronic structure databases is described. Electronic structure calculations of solid state materials depend on a large number of parameters which must ... Full text Cite

Entropy-stabilized oxides.

Journal Article Nature communications · September 2015 Configurational disorder can be compositionally engineered into mixed oxide by populating a single sublattice with many distinct cations. The formulations promote novel and entropy-stabilized forms of crystalline matter where metal cations are incorporated ... Full text Cite

Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional

Journal Article Physical Review B - Condensed Matter and Materials Physics · June 4, 2015 We study the physical properties of ZnX (X = O, S, Se, Te) and CdX (X = O, S, Se, Te) in the zinc-blende, rock-salt, and wurtzite structures using the recently developed fully ab initio pseudohybrid Hubbard density functional ACBN0. We find that both the e ... Full text Cite

Finding the stable structures of N1-xWx with an ab initio high-throughput approach

Journal Article Physical Review B - Condensed Matter and Materials Physics · May 26, 2015 Using density functional theory calculations, many researchers have predicted that various tungsten nitride compounds N1-xWx (x<12) will be "ultraincompressible" or "superhard," i.e., as hard as or harder than diamond. Necessary conditions for such compoun ... Full text Cite

Dysprosium-doped cadmium oxide as a gateway material for mid-infrared plasmonics.

Journal Article Nature materials · April 2015 The interest in plasmonic technologies surrounds many emergent optoelectronic applications, such as plasmon lasers, transistors, sensors and information storage. Although plasmonic materials for ultraviolet-visible and near-infrared wavelengths have been f ... Full text Cite

Materials cartography: Representing and mining materials space using structural and electronic fingerprints

Journal Article Chemistry of Materials · February 10, 2015 As the proliferation of high-throughput approaches in materials science is increasing the wealth of data in the field, the gap between accumulated-information and derived-knowledge widens. We address the issue of scientific discovery in materials databases ... Full text Cite

Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional for accelerated materials discovery

Journal Article Phys. Rev. · 2015 Cite

Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery

Journal Article Physical Review X · January 1, 2015 The accurate prediction of the electronic properties of materials at a low computational expense is a necessary condition for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials discovery. HTQM infrast ... Full text Cite

Charting the complete elastic properties of inorganic crystalline compounds.

Journal Article Scientific data · January 2015 The elastic constant tensor of an inorganic compound provides a complete description of the response of the material to external stresses in the elastic limit. It thus provides fundamental insight into the nature of the bonding in the material, and it is k ... Full text Cite

Robust topological surface state in Kondo insulator SmB6 thin films

Journal Article Applied Physics Letters · December 1, 2014 Fabrication of smooth thin films of topological insulators with true insulating bulk are extremely important for utilizing their novel properties in quantum and spintronic devices. Here, we report the growth of crystalline thin films of SmB6, a topological ... Full text Cite

High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

Journal Article Physical Review B - Condensed Matter and Materials Physics · November 12, 2014 The quasiharmonic Debye approximation has been implemented within the aflow and Materials Project frameworks for high-throughput computational materials science (Automatic Gibbs Library, agl), in order to calculate thermal properties such as the Debye temp ... Full text Cite

Quantitative materials structure-property relationships (QMSPR) modeling using novel electronic and structural descriptors

Conference ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY · August 10, 2014 Link to item Cite

Materials cartography: Navigating through chemical space using structural and electronic fingerprints

Conference ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY · August 10, 2014 Link to item Cite

The high-throughput highway to computational materials design.

Journal Article Nature materials · March 2013 High-throughput computational materials design is an emerging area of materials science. By combining advanced thermodynamic and electronic-structure methods with intelligent data mining and database construction, and exploiting the power of current superc ... Full text Cite

Fuelling discovery by sharing.

Journal Article Nature materials · March 2013 Full text Cite

A search model for topological insulators with high-throughput robustness descriptors.

Journal Article Nature materials · May 2012 Topological insulators (TI) are becoming one of the most studied classes of novel materials because of their great potential for applications ranging from spintronics to quantum computers. To fully integrate TI materials in electronic devices, high-quality ... Full text Cite

Distributed synergies for materials development: The aflowlib.org consortium

Conference ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY · March 25, 2012 Link to item Cite

Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab-initio method

Journal Article Applied Physics Letters · December 26, 2011 The low-temperature phase diagram of bulk Co-Pt is studied with a high-throughput ab-initio method. Global, hcp-, and fcc-restricted convex hulls are constructed to evaluate stable and metastable phases. It is found that fcc-L1 0 is energetically degenerat ... Full text Cite

Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations

Journal Article Physical Review B - Condensed Matter and Materials Physics · December 20, 2011 Despite the increasing importance of ruthenium in numerous technological applications, e.g., catalysis and electronic devices, experimental and computational data on its binary alloys are sparse. In particular, data are scant on those binary systems believ ... Full text Cite

Gas-surface interactions on quasicrystals

Journal Article Israel Journal of Chemistry · December 1, 2011 To commemorate the awarding of the Nobel Prize for Chemistry to Daniel Shechtman for his discovery of quasicrystals, this paper reviews our recent studies of the interaction of rare gases and hydrocarbon gases with the tenfold surface of quasicrystalline d ... Full text Cite

Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations

Journal Article Physical Review X · December 1, 2011 Several thousand compounds from the Inorganic Crystal Structure Database have been considered as nanograined, sintered-powder thermoelectrics with the high-throughput ab-initio AFLOW framework. Regression analysis unveils that the power factor is positivel ... Full text Cite

Ordering and growth of Xe films on the 10-fold quasicrystalline approximant Al13Co4(100) surface

Journal Article Physical Review B - Condensed Matter and Materials Physics · September 27, 2011 Xe adsorption on the (100) surface of the complex alloy Al 13Co4 has been carried out using low-energy electron diffraction (LEED) and grand canonical Monte Carlo (GCMC) simulations. This surface is an approximant to the 10-fold surface of decagonal Al-Ni- ... Full text Cite

Guiding the experimental discovery of magnesium alloys

Journal Article Physical Review B - Condensed Matter and Materials Physics · August 19, 2011 Magnesium alloys are among the lightest structural materials known and are of considerable technological interest. To develop superior magnesium alloys, experimentalists must have a thorough understanding of the concentration- dependent precipitates that f ... Full text Cite

High-throughput combinatorial database of electronic band structures for inorganic scintillator materials.

Journal Article ACS combinatorial science · July 2011 For the purpose of creating a database of electronic structures of all the known inorganic compounds, we have developed a computational framework based on high-throughput ab initio calculations (AFLOW) and an online repository (www.aflowlib.org). In this a ... Full text Cite

Ab initio insights on the shapes of platinum nanocatalysts.

Journal Article ACS Nano · January 25, 2011 Catalytic, chemical, optical, and electronic properties of nanocrystals are strongly influenced by their faceting. A variational approach based on quantum mechanical energies is introduced to evaluate stable and metastable shapes of Pt nanocrystals. The me ... Full text Link to item Cite

Density functional study of the L10-αIrV transition in IrV and RhV

Journal Article Journal of Alloys and Compounds · January 21, 2011 Both IrV and RhV crystallize in the αIrV structure, with a transition to the higher symmetry L10 structure at high temperature, or with the addition of excess Ir or Rh. Here we present evidence that this transition is driven by the lowering of the electron ... Full text Cite

Decoupling local disorder and optical effects in infrared spectra: differentiating between calcites with different origins.

Journal Article Advanced materials (Deerfield Beach, Fla.) · January 2011 Full text Cite

Ordered structures in rhenium binary alloys from first-principles calculations.

Journal Article Journal of the American Chemical Society · January 2011 Rhenium is an important alloying agent in catalytic materials and superalloys, but the experimental and computational data on its binary alloys are sparse. Only 6 out of 28 Re transition-metal systems are reported as compound-forming. Fifteen are reported ... Full text Cite

First principles study of Ag, Au, and Cu surface segregation in FePt-L 10

Journal Article Applied Physics Letters · November 29, 2010 Doping FePt nanoparticles could be a possible approach to achieve high L 10 order and magnetic anisotropy. To address stability, first-principles studies of surface segregation of dilute Ag/Au/Cu solutes at and near the (001)/(100)/(111) surfaces of FePt-L ... Full text Open Access Cite

Viscous state effect on the activity of Fe nanocatalysts.

Journal Article ACS nano · November 2010 Many applications of nanotubes and nanowires require controlled bottom-up engineering of these nanostructures. In catalytic chemical vapor deposition, the thermo-kinetic state of the nanocatalysts near the melting point is one of the factors ruling the mor ... Full text Open Access Cite

High-throughput electronic band structure calculations: Challenges and tools

Journal Article Computational Materials Science · August 1, 2010 The article is devoted to the discussion of the high-throughput approach to band structures calculations. We present scientific and computational challenges as well as solutions relying on the developed framework (Automatic Flow, AFLOW/ACONVASP). The key f ... Full text Cite

Structure maps for hcp metals from first-principles calculations

Journal Article Physical Review B - Condensed Matter and Materials Physics · May 10, 2010 The ability to predict the existence and crystal type of ordered structures of materials from their components is a major challenge of current materials research. Empirical methods use experimental data to construct structure maps and make predictions base ... Full text Open Access Cite

Predictions of the Pt(8)Ti phase in unexpected systems.

Journal Article Journal of the American Chemical Society · May 2010 The binary A(8)B phase (prototype Pt(8)Ti) has been experimentally observed in 11 systems. A high-throughput search over all the binary transition intermetallics, however, reveals 59 occurrences of the A(8)B phase: Au(8)Zn(dagger), Cd(8)Sc(dagger), Cu(8)Ni ... Full text Open Access Cite

Hafnium binary alloys from experiments and first principles

Journal Article Acta Materialia · May 1, 2010 Despite the increasing importance of hafnium in numerous technological applications, experimental and computational data on its binary alloys is sparse. In particular, data is scant on those binary systems believed to be phase-separating. We performed a co ... Full text Cite

Uncovering compounds by synergy of cluster expansion and high-throughput methods.

Journal Article Journal of the American Chemical Society · April 2010 Predicting from first-principles calculations whether mixed metallic elements phase-separate or form ordered structures is a major challenge of current materials research. It can be partially addressed in cases where experiments suggest the underlying latt ... Full text Open Access Cite

Surface segregation in nanoparticles from first principles: The case of FePt

Journal Article Scripta Materialia · February 1, 2010 FePt nanoparticles are known to exhibit reduced L10 order with decreasing particle size. The phenomenon is addressed by investigating the thermodynamic driving forces for surface segregation using a local (inhomogeneous) cluster expansion fit to ab initio ... Full text Cite

Ordered magnesium-lithium alloys: First-principles predictions

Journal Article Physical Review B - Condensed Matter and Materials Physics · January 26, 2010 Magnesium-lithium (Mg-Li) alloys are among the lightest structural materials. Although considerable work has been done on the Mg-Li system, little is known regarding potential ordered phases. A first and rapid analysis of the system with the high-throughpu ... Full text Open Access Cite

The new face of rhodium alloys: revealing ordered structures from first principles.

Journal Article Journal of the American Chemical Society · January 2010 The experimental and computational data on rhodium binary alloys is sparse despite its importance in numerous applications, especially as an alloying agent in catalytic materials. Half of the Rh-transition metal systems (14 out of 28) are reported to be ph ... Full text Open Access Cite

Thermodynamics of carbon in iron nanoparticles at low temperature: Reduced solubility and size-induced nucleation of cementite

Journal Article Physics Procedia · January 1, 2010 In this manuscript we present the thermodynamics of iron-carbon nano particles at low temperature. By combining classical molecular dynamics simulations, ab initio calculations, finite temperature thermodynamics modeling, and the "size/pressure approximati ... Full text Cite

Comparative study of nonproportionality and electronic band structures features in scintillator materials

Journal Article IEEE Transactions on Nuclear Science · October 1, 2009 The origin of nonproportionality in scintillator materials has been a long standing problem for more than four decades. In this manuscript, we show that, with the help of first principle modeling, the parameterization of the nonproportionality for several ... Full text Cite

Calculation of solubility in titanium alloys from first principles

Journal Article Acta Materialia · October 1, 2009 We present an approach to calculate the atomic bulk solubility in binary alloys based on the statistical-thermodynamic theory of dilute lattice gas. The model considers all the appropriate ground states of the alloy and results in a simple Arrhenius-type t ... Full text Cite

Surface geometry of C(60) on Ag(111).

Journal Article Physical review letters · July 2009 The geometry of adsorbed C(60) influences its collective properties. We report the first dynamical low-energy electron diffraction study to determine the geometry of a C(60) monolayer, Ag(111)-(2 square root of 3 x 2 square root of 3) 30 degrees -C(60), an ... Full text Cite

First-principles solubilities of alkali and alkaline-earth metals in Mg-B alloys

Journal Article Physical Review B - Condensed Matter and Materials Physics · April 1, 2009 In this article, we present a comprehensive theoretical study of solubilities of alkali (Li, Na, K, Rb, Cs) and alkaline-earth (Be, Ca, Sr, Ba) metals in the boron-rich Mg-B system. The study is based on first-principles calculations of solutes formation e ... Full text Cite

Thermopower of molecular junctions: an ab initio study.

Journal Article Nano letters · March 2009 Molecular nanojunctions may support efficient thermoelectric conversion through enhanced thermopower. Recently, this quantity has been measured for several conjugated molecular nanojunctions with gold electrodes. Considering the wide variety of possible me ... Full text Cite

Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces.

Journal Article Physical review letters · February 2009 Lubricants can affect quasicrystalline coating surfaces by modifying the commensurability of the interfaces. We report results of the first computer simulation studies of physically adsorbed hydrocarbons on a quasicrystalline surface: methane, propane, and ... Full text Cite

Computational studies of catalytic particles for carbon nanotube growth

Journal Article Journal of Computational and Theoretical Nanoscience · January 1, 2009 We review our computational studies of the melting temperatures and mechanisms of iron and iron-carbide clusters. Both isolated and supported clusters have been considered, and substrates with different shapes or pores have been simulated. It has been seen ... Full text Cite

Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth.

Journal Article Journal of nanoscience and nanotechnology · November 2008 Density functional theory (DFT) calculations show that dimers and longer carbon strings are more stable than individual atoms on Fe(111) surfaces. It is therefore necessary to consider the formation of these species on the metal surfaces and their effect o ... Full text Cite

Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors

Journal Article Physical Review B - Condensed Matter and Materials Physics · September 29, 2008 Density-functional theory calculations have been used to identify stable layered Li-M-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium monoboride gains in ... Full text Cite

Influence of Mo on the Fe:Mo:C nanocatalyst thermodynamics for single-walled carbon nanotube growth

Journal Article Physical Review B - Condensed Matter and Materials Physics · August 7, 2008 We explore the role of Mo in Fe:Mo nanocatalyst thermodynamics for low-temperature chemical-vapor deposition growth of single-walled carbon nanotubes (SWCNTs). By using the size-pressure approximation and ab initio modeling, we prove that for both Fe-rich ... Full text Cite

Gas adsorption on quasicrystalline surfaces

Journal Article Journal of Physics Condensed Matter · August 6, 2008 The low-friction properties of quasicrystal surfaces suggest their use as coatings on moving machine parts, including those in internal combustion engines. In such applications, additional lubricants are typically used. Since the low-friction properties of ... Full text Cite

Reduced carbon solubility in Fe nanoclusters and implications for the growth of single-walled carbon nanotubes.

Journal Article Physical review letters · May 2008 Fe nanoclusters are becoming the standard catalysts for growing single-walled carbon nanotubes via chemical vapor decomposition. Contrary to the Gibbs-Thompson model, we find that the reduction of the catalyst size requires an increase of the minimum tempe ... Full text Cite

Computational study of the thermal behavior of iron clusters on a porous substrate

Journal Article Physical Review B - Condensed Matter and Materials Physics · March 27, 2008 The thermal behavior of iron nanoclusters on a porous substrate has been studied using classical molecular dynamics simulations. The substrate has been modeled with a simple Morse potential and pores with different shapes have been modeled in order to mimi ... Full text Cite

Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal

Journal Article Philosophical Magazine · July 1, 2007 This paper reviews recent progress in the study of rare gas films on quasicrystalline surfaces. The adsorption of Xe on the 10-fold surface of decagonal Al-Ni-Co was studied using low-energy electron diffraction (LEED). The results of these studies prompte ... Full text Cite

Theoretical study of the thermal behavior of free and alumina-supported Fe-C nanoparticles

Journal Article Physical Review B - Condensed Matter and Materials Physics · May 17, 2007 The thermal behavior of free and alumina-supported iron-carbon nanoparticles is investigated via molecular-dynamics simulations, in which the effect of the substrate is treated with a simple Morse potential fitted to ab initio data. We observe that the pre ... Full text Cite

Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth

Journal Article Applied Physics Letters · April 30, 2007 Combining in situ studies of the catalyst activity during single-walled carbon nanotube (SWCNT) growth by mass spectrometry with differential scanning calorimetry and Raman spectroscopy results, the authors expose the favorable features of small catalyst f ... Full text Cite

Search for high Tc in layered structures: The case of LiB

Journal Article Physical Review B - Condensed Matter and Materials Physics · April 16, 2007 Using electronic structure calculation we study the superconducting properties of the theoretically devised superconductor MS1-LiB (LiB). We calculate the electron-phonon coupling (λ=0.62) and the phonon frequency logarithmic average (ω log =54.6 meV) and ... Full text Cite

Size dependent melting mechanisms of iron nanoclusters

Journal Article Chemical Physics · March 6, 2007 Molecular dynamics simulations were used to study the change in the mechanism of iron cluster melting with increasing cluster size. Melting of smaller clusters (e.g., Fe55 and Fe100) occurs over a large temperature interval where the phase of the cluster r ... Full text Cite

Noble gas films on a decagonal AlNiCo quasicrystal

Journal Article Journal of Physics Condensed Matter · January 10, 2007 Thermodynamic properties of Ne, Ar, Kr, and Xe adsorbed on an Al-Ni-Co quasicrystalline (QC) surface are studied with the grand canonical Monte Carlo technique by employing Lennard-Jones interactions with parameter values derived from experiments and tradi ... Full text Cite

Quest for high Tc in layered structures: the case of LiB

Journal Article · January 10, 2007 Using electronic structure calculation we study the superconducting properties of the theoretically-devised superconductor MS1-LiB (LiB). We calculate the electron-phonon coupling ($\lambda=0.62$) and the phonon frequency logarithmic average ($<\omega >_{l ... Link to item Cite

The role of carbon solubility in Fe nano-clusters and implications on the growth of single-walled carbon nanotubes

Journal Article Phys. Rev. Letters · 2007 Cite

H. Duan, F. Ding, A. Harutyunyan, T. Tokune, S. Curtarolo and K. Bolton

Journal Article European Journal of Physics D · 2007 Cite

Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal

Journal Article Philosophical Magazine · 2007 This paper reviews recent progress in the study of rare gas films on quasicrystalline surfaces. The adsorption of Xe on the 10-fold surface of decagonal Al-Ni-Co was studied using low-energy electron diffraction (LEED). The results of these studies prompte ... Cite

Initial growth of single-walled carbon nanotubes on supported iron clusters: A molecular dynamics study

Journal Article European Physical Journal D · January 1, 2007 Molecular dynamics simulations were used to study the initial growth of single-walled carbon nanotubes (SWNTs) on a supported iron cluster (Fe 50). Statistical analysis shows that the growth direction of SWNTs becomes more perpendicular to the substrate ov ... Full text Cite

Theoretical study of metal borides stability

Journal Article Physical Review B - Condensed Matter and Materials Physics · December 1, 2006 We have recently identified metal-sandwich (MS) crystal structures and shown with ab initio calculations that the MS lithium monoboride phases are favored over the known stoichiometric ones under hydrostatic pressure. According to previous studies synthesi ... Full text Cite

Xe films on a decagonal Al-Ni-Co quasicrystalline surface

Journal Article Physical Review B - Condensed Matter and Materials Physics · October 6, 2006 The grand canonical Monte Carlo method is employed to study the adsorption of Xe on a quasicrystalline Al-Ni-Co surface. The calculation uses a semiempirical gas-surface interaction, based on conventional combining rules and the usual Lennard-Jones Xe-Xe i ... Full text Cite

FUEL 175-Searching for the ideal catalyst features for the growth of carbon single-walled nanotubes

Journal Article ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY · September 10, 2006 Link to item Cite

Use of periodic approximants in a dynamical LEED study of the quasicrystalline tenfold surface of decagonal Al-Ni-Co

Journal Article Physical Review B - Condensed Matter and Materials Physics · May 24, 2006 The determination of quasicrystal (QC) surface structures is a challenge to current surface structure techniques. Low-energy electron diffraction (LEED) is the primary technique for the determination of periodic surface structures, but application of dynam ... Full text Cite

Prediction of different crystal structure phases in metal borides: A lithium monoboride analog to Mg B2

Journal Article Physical Review B - Condensed Matter and Materials Physics · May 12, 2006 Modern compound prediction methods can efficiently screen large numbers of crystal structure phases and direct the experimental search for new materials. One of the most challenging problems in alloy theory is the identification of stable phases with a nev ... Full text Cite

Modeling the melting of supported clusters

Journal Article Applied Physics Letters · April 10, 2006 Molecular dynamics simulations have been used to study the structural and dynamic changes during melting of free and supported iron clusters ranging from 150 to 10 000 atoms. The results reveal a method for determining effective diameters of supported meta ... Full text Cite

The ordering of a Xe monolayer on quasicrystalline Al-Ni-Co

Journal Article Philosophical Magazine · February 21, 2006 The ordering of physically adsorbed gases on quasicrystalline surfaces exemplifies the effects of competing interactions. In this study, grand canonical Monte Carlo simulations were performed to complement experimental measurements of the ordering of Xe ad ... Full text Cite

Data-mining-driven quantum mechanics for the prediction of structure

Journal Article MRS Bulletin · January 1, 2006 The prediction of crystal structure is a key outstanding problem in materials science and one that is fundamental to computational materials design. We argue that by combining the predictive accuracy of quantum mechanics with data mining tools to extract k ... Full text Cite

Evolution of topological order in Xe films on a quasicrystal surface.

Journal Article Physical review letters · September 2005 We report results of the first computer simulation studies of a physically adsorbed gas on a quasicrystalline surface Xe on decagonal Al-Ni-Co. The grand canonical Monte Carlo method is employed, using a semiempirical gas-surface interaction, based on conv ... Full text Cite

High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems

Journal Article Calphad: Computer Coupling of Phase Diagrams and Thermochemistry · June 1, 2005 Prediction and characterization of crystal structures of alloys are a key problem in materials research. Using high-throughput ab initio calculations we explore the low-temperature phase diagrams for the following systems: Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb ... Full text Cite

High-throughput and data mining with ab initio methods

Journal Article Measurement Science and Technology · 2005 Accurate ab initio methods for performing quantum mechanical calculations have been available for many years, but their speed, complexity and instability have generally constrained researchers to studying only a few systems at a time. However, advances in ... Full text Link to item Cite

Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys

Journal Article Calphad: Computer Coupling of Phase Diagrams and Thermochemistry · 2005 Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. We report the results of ab initio LDA/GGA computations for the following systems: AgAu, AgCd, AgMg, AgMo*, AgNa, AgNb*, AgPd, AgRh *, ... Full text Link to item Cite

Computational crystal structure prediction with high-through-put Ab initio and data mining methods

Journal Article JOM · 2004 Crystal structure prediction is an essential step in rational materials design. Unfortunately, there is no general tool for reliably predicting crystal structures of new alloys. Total energy ab initio approaches can be used to accurately compare energies o ... Cite

Ab initio lattice stability in comparison with CALPHAD lattice stability

Journal Article Calphad: Computer Coupling of Phase Diagrams and Thermochemistry · 2004 A systematic first-principles calculation for the total energies of 78 pure elemental solids has been performed at zero Kelvin using the projector augmented-wave method within the generalized gradient approximation. The total energy differences, i.e. latti ... Full text Link to item Cite

Wetting transition behavior of Xe on Cs and Cs/graphite

Journal Article Physical Review B - Condensed Matter and Materials Physics · January 1, 2004 Calculations are presented of the adsorption behavior of Xe films on two different surfaces. One is bulk Cs metal; the other is a graphite surface, covered by a monolayer of Cs. With data obtained from grand canonical Monte Carlo simulations, it is found t ... Full text Cite

Predicting crystal structures with data mining of quantum calculations.

Journal Article Physical review letters · September 2003 Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures, or with empirica ... Full text Cite

Data mining approach to ab-initio prediction of crystal structure

Journal Article Materials Research Society Symposium - Proceedings · January 1, 2003 Predicting crystal structure is one of the most fundamental problems in materials science and a key early step in computational materials design. Ab initio simulation methods are a powerful tool for predicting crystal structure, but are too slow to explore ... Full text Cite

First principles calculated databases for the prediction of intermetallic structure.

Conference ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY · 2003 Cite

Dynamics of an inhomogeneously coarse grained multiscale system

Journal Article Physical Review Letters · June 24, 2002 The dynamics of an inhomogeneously coarse grained multiscale system was studied. Renormalization group theory was used to create local potential models between nodes, within the approximation of local thermodynamical equilibrium. The thermal and mechanical ... Cite

Dynamics of an inhomogeneously coarse grained multiscale system.

Journal Article Physical review letters · June 2002 To study material phenomena simultaneously at various length scales, descriptions in which matter can be coarse grained to arbitrary levels are necessary. Attempts to do this in the static regime (i.e., zero temperature) have already been developed. We pre ... Full text Cite

Dynamics and thermodynamics of a system with multiple length scales

Journal Article Materials Research Society Symposium - Proceedings · January 1, 2002 Descriptions, in which matter can be coarse grained to arbitrary levels, are necessary to study materials phenomena simultaneously at various length scales. Attempts to do this in the static regime have already been developed. In this work, we present an a ... Full text Cite

Evidence concerning drying behavior of Ne near a Cs surface.

Journal Article Physical review letters · November 2001 Using density functional and Monte Carlo methods, we have studied the properties of Ne adsorbed on a Cs surface, focusing on the region at and near saturated vapor pressure (SVP). In the case of Ne/Rb, the experimental data of Hess, Sabatini, and Chan are ... Full text Cite

Lossless tapers, Gaussian beams, free-space modes: standing waves versus through-flowing waves

Journal Article Optical and Quantum Electronics · October 1, 2000 It was noticed in the past that, to avoid physical inconsistencies, some basic features of waves flowing through Marcatili's lossless tapers must be different from those of standing waves in the same structures. In this paper, we first present numerical re ... Full text Cite

COMPUTER SIMULATION STUDIES OF WETTING ON HETEROGENEOUS SURFACES

Journal Article Adsorption Science and Technology · April 2000 Full text Cite

Threshold criterion for wetting at the triple point

Journal Article Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics · February 2000 Grand canonical simulations are used to calculate adsorption isotherms of various classical gases on alkali metal and Mg surfaces. Ab initio adsorption potentials and Lennard-Jones gas-gas interactions are used. Depending on the system, the resulting behav ... Full text Cite

Uptake of gases in bundles of carbon nanotubes

Journal Article Physical Review B - Condensed Matter and Materials Physics · January 1, 2000 Model calculations are presented that predict whether or not an arbitrary gas experiences significant absorption within carbon nanotubes and/or bundles of nanotubes. The potentials used in these calculations assume a conventional form, based on a sum of tw ... Full text Cite

Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution

Journal Article Proceedings of Jordan International Electrical and Electronic Engineering Conference,JIEEEC'98, April 27-29, 1998, Amman, Jordan · December 3, 1999 Numerical results based on an extended BPM algorithm indicate that, in Marcatili's lossless tapers and bends, through-flowing waves are drastically different from standing waves. The source of this surprising behavior is inherent in Maxwell's equations. In ... Link to item Cite

Atoms in nanotubes: Small dimensions and variable dimensionality

Journal Article American Journal of Physics · January 1, 1999 Newly discovered carbon nanotubes provide an environment in which small atoms move relatively freely. An assembly of such atoms provides a realization of a quasi-one-dimensional system which can be used to illustrate the concepts of statistical physics. © ... Full text Cite

Computer simulations of the wetting properties of neon on heterogeneous surfaces

Journal Article Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics · January 1, 1999 We use the grand canonical Monte Carlo method to study the nature of wetting transitions on a variety of heterogeneous surfaces. The model system we explore, Ne adsorption on Mg, is one for which a prewetting transition was found in our previous simulation ... Full text Cite

Wetting transitions of Ne

Journal Article Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics · January 1, 1999 We report studies of the wetting behavior of Ne on very weakly attractive surfaces, carried out with the grand canonical Monte Carlo method. The Ne-Ne interaction was taken to be of Lennard-Jones form, while the Ne-surface interaction was derived from an a ... Full text Cite

Lossless tapers, Gaussian beams, free-space modes: Standing waves versus through-flowing waves

Journal Article Proceedings of SPIE - The International Society for Optical Engineering · January 1, 1999 It was noticed in the past that, to avoid physical inconsistencies, in Marcatili's lossless tapers through-flowing waves must be drastically different from standing waves. First, we reconfirm this by means of numerical results based on an extended BPM algo ... Cite