Simon Divilov

Journal Article Journal of the European Ceramic Society · February 1, 2026 Dual-phase compositionally complex ultra-high temperature ceramics were formulated by incorporating different Groups V and VI metals such as V, Nb, Ta, Cr, Mo, or W into a base composition containing the Group IV elements, Hf, Ti, and Zr. Metal distributio ... 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

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

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

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 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

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

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

Magnetic correlations in single-layer NbSe₂.

Journal Article Journal of physics. Condensed matter : an Institute of Physics journal · June 2021 By means of spin-resolved density functional theory calculations using both atomic orbitals and plane-wave basis codes, we study the electronic and magnetic ground state of single-layer NbSe2. We find that, for all the functionals considered, th ... Full text Cite

Critical analysis of the response function in low-dimensional materials.

Journal Article Journal of physics. Condensed matter : an Institute of Physics journal · June 2021 The presence of sharp peaks in the real part of the static dielectric response function are usually accepted as indication of charge or spin instabilities in a material. However, there are misconceptions that Fermi surface (FS) nesting guarantees a peak in ... Full text Cite

Coupling of bias-induced crystallographic shear planes with charged domain walls in ferroelectric oxide thin films

Journal Article Physical Review B · September 2, 2016 Polar discontinuity at interfaces plays deterministic roles in charge transport, magnetism, and even superconductivity of functional oxides. To date, most polar discontinuity problems have been explored in heterointerfaces between two dissimilar materials. ... Full text Cite