Hagen Eckert

Journal article Npj Computational Materials · December 1, 2026 Seemingly identical Bulk Metallic Glasses (BMG) often exhibit strikingly different mechanical properties despite having the same composition and fictive temperature. A postulated mechanism underlying these differences is the presence of “defects” and densi ... Full text Cite

2026 Roadmap on compositionally complex and high entropy materials for energy applications

Journal article Jphys Energy · September 30, 2026 In the study of complex systems, the intricate interdependence among individual components leads to emergent properties that cannot be solely attributed to the properties of the components themselves. This principle is central to compositionally complex ma ... Full text Cite

Protocol to study murine ovarian elasticity and composition in situ by integrating quantitative micro-elastography with light microscopy.

Journal article STAR protocols · June 2026 Here, we present a protocol combining quantitative micro-elastography (QME) with transmitted light (TL) and immunofluorescence (IF) microscopy to study ovarian elasticity and composition in situ. We describe steps for excising murine ovaries, acquiring QME ... Full text Cite

Disorder viscosity correction approach to calculate spinodal temperature and wavelength

Journal article Acta Materialia · April 15, 2026 Spinodal decomposition, a key mechanism of microstructure formation in materials, has long posed challenges for predictive modeling, due to the need for parameter-free approaches that accurately capture local energy landscapes. In this work, we propose an ... Full text Cite

Superhard refractory high-entropy diborides

Journal article Physical Review Materials · March 1, 2026 Using first-principles calculations and companion experimental validations, we demonstrate that the valence electron concentration (VEC) can be used to self-consistently parameterize the bonding characteristics of high-entropy diborides (HEBs) and in turn ... Full text Cite

Soliquidy: a descriptor for atomic geometrical confusion

Journal article Npj Computational Materials · December 1, 2025 Tailoring material properties often requires understanding the solidification process. Herein, we introduce the geometric descriptor Soliquidy, which numerically captures the Euclidean transport cost between the translationally disordered versus ordered st ... Full text Cite

Variable-Temperature Plasmonic High-Entropy Carbides

Journal article High Entropy Alloys and Materials · December 1, 2025 Effective thermal management at variable and extreme temperatures face limitations for the development of novel energy and aerospace applications. Plasmonic approaches, shown to be capable of tailoring black-body emission, could be effective if materials w ... Full text Cite

AFLOW4: Heading Toward Disorder

Journal article High Entropy Alloys and Materials · March 1, 2025 AFLOW4 is the latest iteration of the AFLOW toolkit, specifically tailored to study high-entropy disordered materials. This upgrade includes innovative features like the Soliquidy module, based on the Euclidean transport cost between disordered and ordered ... Full text Cite

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

Journal article Digital discovery · August 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

The AFLOW library of crystallographic prototypes: Part 4

Journal article Computational Materials Science · May 1, 2024 Featured Publication 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

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 Featured Publication 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

A formula to predict the synthesizability of high-entropy materials.

Journal article Nature · January 2024 Featured Publication Full text Cite

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

Qiber3D-an open-source software package for the quantitative analysis of networks from 3D image stacks.

Journal article GigaScience · February 2022 BackgroundOptical slice microscopy is commonly used to observe cellular morphology in 3D tissue culture, e.g., the formation of cell-derived networks. The morphometric quantification of these networks is essential to study the cellular phenotype. ... Full text Cite

Continuum modelling of structure formation of biosilica patterns in diatoms

Journal article BMC Materials · December 2020 AbstractFormation of regularly structured silica valves of various diatom species is a particularly fascinating phenomenon in biomineralization. Intensive investigations have been devoted to elucidate the formation mechanis ... Full text Cite

Exploring the organic–inorganic interface in biosilica: atomistic modeling of polyamine and silica precursors aggregation behavior

Journal article BMC Materials · December 2020 Featured Publication AbstractDiatoms are a significant group of algae displaying a sizeable morphological diversity, whose underlying structure arises from nanopatterned silica. Extensive experimental evidence suggests that a delicate interplay ... Full text Cite

Graphene, other carbon nanomaterials and the immune system: Toward nanoimmunity-by-design

Journal article Jphys Materials · July 1, 2020 Carbon-based materials (CBMs), such as graphene, nanodiamonds, carbon fibers, and carbon dots, have attracted a great deal scientific attention due to their potential as biomedical tools. Following exposure, particularly intravenous injection, these nanoma ... Full text Cite

proMAD: semiquantitative densitometric measurement of protein microarrays.

Journal article BMC bioinformatics · February 2020 BackgroundProtein microarrays are a versatile and widely used tool for analyzing complex protein mixtures. Membrane arrays utilize antibodies which are captured on a membrane to specifically immobilize several proteins of interest at once. Using d ... Full text Cite

Recapitulating bone development events in a customised bioreactor through interplay of oxygen tension, medium pH, and systematic differentiation approaches.

Journal article Journal of tissue engineering and regenerative medicine · September 2019 Bone development and homeostasis are intricate processes that require co-existence and dynamic interactions among multiple cell types. However, controlled dynamic niches that derive and support stable propagation of these cells from single stem cell source ... Full text Cite

Developing a Customized Perfusion Bioreactor Prototype with Controlled Positional Variability in Oxygen Partial Pressure for Bone and Cartilage Tissue Engineering.

Journal article Tissue engineering. Part C, Methods · May 2017 Skeletal development is a multistep process that involves the complex interplay of multiple cell types at different stages of development. Besides biochemical and physical cues, oxygen tension also plays a pivotal role in influencing cell fate during skele ... Full text Cite

Structure, nonstoichiometry, and geometrical frustration of α -tetragonal boron

Journal article Physical Review B · March 1, 2016 Featured Publication Recent discoveries of supposedly pure α-tetragonal boron require to revisit its structure. The system is also interesting with respect to a new type of geometrical frustration in elemental crystals, which was found in β-rhombohedral boron. Based on density ... Full text Cite

Photocatalytic degradation of pharmaceuticals present in conventional treated wastewater by nanoparticle suspensions

Journal article Journal of Environmental Chemical Engineering · March 1, 2016 Featured Publication Pharmaceuticals have become an important public health issue as environmental pollutants over the last years. After ingestion, pharmaceuticals are partly excreted unchanged. They can reach the wastewater treatment plant (WWTP) via the sewer network. Becaus ... Full text Cite

Magnetic nanoparticles in tumor xenografts detected and quantified by micro-computer tomography

Journal article Biomedical Physics & Engineering Express · September 21, 2015 Full text Cite

Modeling of photocatalytic degradation of organic components in water by nanoparticle suspension

Journal article Chemical Engineering Journal · February 1, 2015 Photocatalytic degradation of organic components in water by means of TiO2 nanosuspensions under ultraviolet (UV) irradiation represents an efficient method for water purification. In the present paper, a modeling approach is proposed to simulat ... Full text Cite

Quantification of curvature effects in boron and carbon nanotubes: Band structures and ballistic current

Journal article Physical Review B Condensed Matter and Materials Physics · June 5, 2013 The zone-folding method is a widely used technique in computing the electronic structure of carbon nanotubes. In this paper, curvature effects of boron and carbon nanotubes of different diameters and chiralities are systematically quantified using the dens ... Full text Cite