Imperfections are not 0 K: free energy of point defects in crystals
Defects determine many important properties and applications of materials, ranging from
doping in semiconductors, to conductivity in mixed ionic–electronic conductors used in …
doping in semiconductors, to conductivity in mixed ionic–electronic conductors used in …
[HTML][HTML] Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex …
Multicomponent alloys with multiple principal elements including high entropy alloys (HEAs)
and compositionally complex alloys (CCAs) are attracting rapidly growing attention. The …
and compositionally complex alloys (CCAs) are attracting rapidly growing attention. The …
Ultra-high temperature ceramics: Aspiration to overcome challenges in thermal protection systems
Ultra-high temperature ceramics (UHTCs) have played a significant role in fulfilling demands
for the thermal protection system (TPS) in the aerospace sector, however, a promising …
for the thermal protection system (TPS) in the aerospace sector, however, a promising …
Atomic-scale simulations in multi-component alloys and compounds: a review on advances in interatomic potential
F Wang, HH Wu, L Dong, G Pan, X Zhou… - Journal of Materials …, 2023 - Elsevier
Multi-component alloys have demonstrated excellent performance in various applications,
but the vast range of possible compositions and microstructures makes it challenging to …
but the vast range of possible compositions and microstructures makes it challenging to …
Accelerating the prediction of stable materials with machine learning
Despite the rise in computing power, the large space of possible combinations of elements
and crystal structure types makes large-scale high-throughput surveys of stable materials …
and crystal structure types makes large-scale high-throughput surveys of stable materials …
High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials
Accurate prediction of thermodynamic properties requires an extremely accurate
representation of the free-energy surface. Requirements are twofold—first, the inclusion of …
representation of the free-energy surface. Requirements are twofold—first, the inclusion of …
Ab initio vibrational free energies including anharmonicity for multicomponent alloys
The unique and unanticipated properties of multiple principal component alloys have
reinvigorated the field of alloy design and drawn strong interest across scientific disciplines …
reinvigorated the field of alloy design and drawn strong interest across scientific disciplines …
[HTML][HTML] pyiron: An integrated development environment for computational materials science
To support and accelerate the development of simulation protocols in atomistic modelling,
we introduce an integrated development environment (IDE) for computational materials …
we introduce an integrated development environment (IDE) for computational materials …
Recent advances in understanding diffusion in multiprincipal element systems
Recent advances in the field of diffusion in multiprincipal element systems are critically
reviewed, with an emphasis on experimental as well as theoretical approaches to …
reviewed, with an emphasis on experimental as well as theoretical approaches to …
Advances in density-functional calculations for materials modeling
RJ Maurer, C Freysoldt, AM Reilly… - Annual Review of …, 2019 - annualreviews.org
During the past two decades, density-functional (DF) theory has evolved from niche
applications for simple solid-state materials to become a workhorse method for studying a …
applications for simple solid-state materials to become a workhorse method for studying a …