[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 …
Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one
We investigate the thermodynamic properties of the prototype equi-atomic high entropy alloy
(HEA) CoCrFeMnNi by using finite-temperature ab initio methods. All relevant free energy …
(HEA) CoCrFeMnNi by using finite-temperature ab initio methods. All relevant free energy …
Predicting phase behavior of grain boundaries with evolutionary search and machine learning
The study of grain boundary phase transitions is an emerging field until recently dominated
by experiments. The major bottleneck in the exploration of this phenomenon with atomistic …
by experiments. The major bottleneck in the exploration of this phenomenon with atomistic …
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 …
Phonons and anomalous thermal expansion behaviour in crystalline solids
Anomalous thermal expansion behaviour of several open frame-work compounds has been
extensively investigated using the techniques of inelastic neutron scattering and lattice …
extensively investigated using the techniques of inelastic neutron scattering and lattice …
Anharmonicity measure for materials
Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in
solids are often based on the harmonic approximation. However, this approximation is …
solids are often based on the harmonic approximation. However, this approximation is …
Machine learning for metallurgy I. A neural-network potential for Al-Cu
High-strength metal alloys achieve their performance via careful control of precipitates and
solutes. The nucleation, growth, and kinetics of precipitation, and the resulting mechanical …
solutes. The nucleation, growth, and kinetics of precipitation, and the resulting mechanical …
Compressive sensing lattice dynamics. I. General formalism
Ab initio calculations have been successfully used for evaluating lattice dynamical
properties of solids within the (quasi) harmonic approximation (ie, assuming noninteracting …
properties of solids within the (quasi) harmonic approximation (ie, assuming noninteracting …
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 …