Calculating elastic constants in high-entropy alloys using the coherent potential approximation: Current issues and errors

[Display omitted] The new class of high-entropy alloys (HEAs) materials have shown interesting properties, such as high strength and good ductility. However, HEAs present a great challenge for conventional ab initio calculations and the few available theoretical predictions involve a large degree of...

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Bibliographic Details
Published in:Computational materials science 2016-01, Vol.111, p.350-358
Main Authors: Tian, Fuyang, Varga, Lajos Károly, Shen, Jiang, Vitos, Levente
Format: Article
Language:English
Subjects:
Ab initio
Coherent potential approximation
Elastic moduli
Exact muffin-tin orbitals
High-entropy alloys
Magnetic state
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Summary:[Display omitted] The new class of high-entropy alloys (HEAs) materials have shown interesting properties, such as high strength and good ductility. However, HEAs present a great challenge for conventional ab initio calculations and the few available theoretical predictions involve a large degree of uncertainty. An often adopted theoretical tool to study HEAs from first-principles is based on the exact muffin-tin orbitals (EMTO) method in combination with the coherent potentials approximation (CPA), which can handle both chemical and magnetic disorders. Here we assess the performance of EMTO-CPA method in describing the elastic properties of HEAs based on Co, Cr, Fe, Mn, and Ni. We carefully scrutinize the effect of numerical parameters and the impact of various magnetic states on the calculated properties. The theoretical results for the elastic moduli are compared to the available experimental values.
ISSN:0927-0256
1879-0801
1879-0801
DOI:10.1016/j.commatsci.2015.09.058