[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 …
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 …
Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon
The atomic cluster expansion is a general polynomial expansion of the atomic energy in
multi-atom basis functions. Here we implement the atomic cluster expansion in the …
multi-atom basis functions. Here we implement the atomic cluster expansion in the …
Ab initio phase diagram and nucleation of gallium
Elemental gallium possesses several intriguing properties, such as a low melting point, a
density anomaly and an electronic structure in which covalent and metallic features coexist …
density anomaly and an electronic structure in which covalent and metallic features coexist …
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 …
Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X= S, Se): a comprehensive study via DFT approach
In the present study, the structural and hitherto uninvestigated mechanical (elastic stiffness
constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility …
constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility …
[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 …
Thermodynamics up to the melting point in a TaVCrW high entropy alloy: Systematic study aided by machine learning potentials
Multi-principal-component alloys have attracted great interest as a novel paradigm in alloy
design, with often unique properties and a vast compositional space auspicious for materials …
design, with often unique properties and a vast compositional space auspicious for materials …
Graphene at liquid copper catalysts: atomic‐scale agreement of experimental and first‐principles adsorption height
Liquid metal catalysts have recently attracted attention for synthesizing high‐quality 2D
materials facilitated via the catalysts' perfectly smooth surface. However, the microscopic …
materials facilitated via the catalysts' perfectly smooth surface. However, the microscopic …