Chemical randomness, lattice distortion and the wide distributions in the atomic level properties in high entropy alloys

Aidhy, Dilpuneet S.

doi:10.1016/j.commatsci.2024.112912

Chemical randomness, lattice distortion and the wide distributions in the atomic level properties in high entropy alloys

Journal Article · Sat Feb 24 00:00:00 EST 2024 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2024.112912· OSTI ID:2337763

Aidhy, Dilpuneet S. ^[1]

Clemson University, SC (United States); Clemson University

High entropy alloys (HEAs) consist of multiple elements present in large proportions that are randomly distributed on a crystal lattice. On the one hand, the presence of multiple elements engenders wide ranges of atomic radii, electronegativities, electron valences and magnetic moments, whereas on the other, the presence of chemical randomness creates unique nearest neighbor environments among the lattice sites. As a result, the symmetry of the energy landscape is broken essentially at each lattice site thereby resulting in highly distorted energy landscapes. At the atomistic level, the lattice distortion has been widely observed in the form of varying bond lengths. At the electronic level, a range of charge transfers result in the charge density distortion. Collectively, the distorted landscapes cause large quantitative variations of the atomic level properties; in this review, we highlight the effect of lattice distortion on point defect energetics, stacking fault energies, and dislocation mobility. Besides the well- known large HEAs phase space, the enormity of the distorted energy landscape that scales with the atomic configurations is a new consideration; understanding this coupling between composition, lattice distortion and properties’ variations thus becomes an exciting but challenging area within the field of HEAs. Furthermore, this coupling is expected to open a new door for materials design, where the materials properties could be tuned via leveraging the lattice distortion, which is essentially absent in dilute/ordered alloys.

View Accepted Manuscript (DOE)

Research Organization:: Clemson University, SC (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0021276

OSTI ID:: 2337763

Alternate ID(s):: OSTI ID: 2369841

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Vol. 237; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Lattice Distortions in the FeCoNiCrMn High Entropy Alloy Studied by Theory and Experiment Oh, Hyun; Ma, Duancheng; Leyson, Gerard Entropy, Vol. 18, Issue 9 https://doi.org/10.3390/e18090321	journal	September 2016
Impact of Chemical Fluctuations on Stacking Fault Energies of CrCoNi and CrMnFeCoNi High Entropy Alloys from First Principles Ikeda, Yuji; Körmann, Fritz; Tanaka, Isao Entropy, Vol. 20, Issue 9 https://doi.org/10.3390/e20090655	journal	August 2018
Lattice Distortion and Phase Stability of Pd-Doped NiCoFeCr Solid-Solution Alloys Zhang, Fuxiang; Tong, Yang; Jin, Ke Entropy, Vol. 20, Issue 12 https://doi.org/10.3390/e20120900	journal	November 2018
Machine Learning Enabled Prediction of Stacking Fault Energies in Concentrated Alloys Arora, Gaurav; Aidhy, Dilpuneet S. Metals, Vol. 10, Issue 8 https://doi.org/10.3390/met10081072	journal	August 2020
Generalized Stacking Fault Energies of Aluminum Alloys–Density Functional Theory Calculations Muzyk, Marek; Pakieła, Zbigniew; Kurzydłowski, Krzysztof J. Metals, Vol. 8, Issue 10 https://doi.org/10.3390/met8100823	journal	October 2018

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36 MATERIALS SCIENCE
Atomic-level properties
Dislocation motion
High entropy alloys
Lattice distortion
Point defect energies
Stacking fault energies

Chemical randomness, lattice distortion and the wide distributions in the atomic level properties in high entropy alloys

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