Machine learning for alloys

GLW Hart, T Mueller, C Toher, S Curtarolo - Nature Reviews Materials, 2021 - nature.com
Alloy modelling has a history of machine-learning-like approaches, preceding the tide of
data-science-inspired work. The dawn of computational databases has made the integration …

Machine-learning and high-throughput studies for high-entropy materials

EW Huang, WJ Lee, SS Singh, P Kumar, CY Lee… - Materials Science and …, 2022 - Elsevier
The combination of multiple-principal element materials, known as high-entropy materials
(HEMs), expands the multi-dimensional compositional space to gigantic stoichiometry. It is …

Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order

S Yin, Y Zuo, A Abu-Odeh, H Zheng, XG Li… - Nature …, 2021 - nature.com
Refractory high-entropy alloys (RHEAs) are designed for high elevated-temperature
strength, with both edge and screw dislocations playing an important role for plastic …

Revealing the deformation mechanisms of< 110> symmetric tilt grain boundaries in CoCrNi medium-entropy alloy

D Hua, Q Zhou, Y Shi, S Li, K Hua, H Wang, S Li… - International Journal of …, 2023 - Elsevier
The synergy of multiple deformation mechanisms responsible for the excellent mechanical
properties attracts an increasing interest in CoCrNi medium entropy alloy (MEA). In this …

Thermodynamics and kinetics of the cathode–electrolyte interface in all-solid-state Li–S batteries

ML Holekevi Chandrappa, J Qi, C Chen… - Journal of the …, 2022 - ACS Publications
Lithium–sulfur batteries (LSBs) are among the most promising energy storage technologies
due to the low cost and high abundance of S. However, the issue of polysulfide shuttling with …

Short-range ordering alters the dislocation nucleation and propagation in refractory high-entropy alloys

S Chen, ZH Aitken, S Pattamatta, Z Wu, ZG Yu… - Materials Today, 2023 - Elsevier
The role of short-range ordering (SRO) in the dislocation kinetics in refractory high-entropy
alloys (RHEAs) remains controversial. On one hand, it was shown by simulations that the …

A perspective on corrosion of multi-principal element alloys

N Birbilis, S Choudhary, JR Scully… - npj Materials …, 2021 - nature.com
Metallic alloys are critical to essentially all advanced technologies and engineered systems.
The well-documented impact of corrosion (and oxidation) of alloys, remains a significant …

Modeling refractory high-entropy alloys with efficient machine-learned interatomic potentials: Defects and segregation

J Byggmästar, K Nordlund, F Djurabekova - Physical Review B, 2021 - APS
We develop a fast and accurate machine-learned interatomic potential for the Mo-Nb-Ta-VW
quinary system and use it to study segregation and defects in the body-centered-cubic …

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 …

Effect of nitrogen on mechanical properties of CoCrFeMnNi high entropy alloy at room and cryogenic temperatures

M Klimova, D Shaysultanov, A Semenyuk… - Journal of alloys and …, 2020 - Elsevier
Specimens of a CoCrFeMnNi high entropy alloy with different content of nitrogen (0.5–2.0
at.%) were prepared by induction melting. Microstructure and tensile mechanical behavior of …