Chemical-affinity disparity and exclusivity drive atomic segregation, short-range ordering, and cluster formation in high-entropy alloys

S Chen, ZH Aitken, S Pattamatta, Z Wu, ZG Yu… - Acta Materialia, 2021 - Elsevier
Recently, atomic segregation, short-range ordering, and cluster formation have been
observed experimentally in high-entropy alloys (HEAs). Differences in the atomic size and …

Quantifying chemical short-range order in metallic alloys

K Sheriff, Y Cao, T Smidt… - Proceedings of the …, 2024 - National Acad Sciences
Metallic alloys often form phases—known as solid solutions—in which chemical elements
are spread out on the same crystal lattice in an almost random manner. The tendency of …

Short-range order and phase stability of CrCoNi explored with machine learning potentials

S Ghosh, V Sotskov, AV Shapeev, J Neugebauer… - Physical Review …, 2022 - APS
We present an analysis of temperature-dependent atomic short-range ordering and phase
stability of the face-centered cubic CrCoNi medium-entropy alloy employing a combination …

Simulating short-range order in compositionally complex materials

A Ferrari, F Körmann, M Asta… - Nature Computational …, 2023 - nature.com
In multicomponent materials, short-range order (SRO) is the development of correlated
arrangements of atoms at the nanometer scale. Its impact in compositionally complex …

Defect-characterized phase transition kinetics

X Zhang, J Zhang, H Wang, J Rogal, HY Li… - Applied physics …, 2022 - pubs.aip.org
Phase transitions are a common phenomenon in condensed matter and act as a critical
degree of freedom that can be employed to tailor the mechanical or electronic properties of …

Vacancy formation energies and migration barriers in multi-principal element alloys

A Roy, P Singh, G Balasubramanian, DD Johnson - Acta Materialia, 2022 - Elsevier
Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-
facing materials due to their structural (phase) stability and increased resistance to radiation …

Tensor-reduced atomic density representations

JP Darby, DP Kovács, I Batatia, MA Caro, GLW Hart… - Physical Review Letters, 2023 - APS
Density-based representations of atomic environments that are invariant under Euclidean
symmetries have become a widely used tool in the machine learning of interatomic …

[HTML][HTML] Materials informatics for mechanical deformation: A review of applications and challenges

K Frydrych, K Karimi, M Pecelerowicz, R Alvarez… - Materials, 2021 - mdpi.com
In the design and development of novel materials that have excellent mechanical properties,
classification and regression methods have been diversely used across mechanical …

[HTML][HTML] Machine learning strategies for high-entropy alloys

JM Rickman, G Balasubramanian, CJ Marvel… - Journal of applied …, 2020 - pubs.aip.org
The study of high-entropy (HE) alloys has seen dramatic growth in recent years as, in some
cases, these systems can exhibit exceptional properties, including enhanced oxidation …

Multi-fidelity machine-learning with uncertainty quantification and Bayesian optimization for materials design: Application to ternary random alloys

A Tran, J Tranchida, T Wildey… - The Journal of Chemical …, 2020 - pubs.aip.org
We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML)
framework leveraging Gaussian processes (GP) to fuse atomistic computational model …