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Calculating elastic constants in high-entropy alloys using the coherent potential approximation: Current issues and errors
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. University of Science and Technology Beijing, China.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. c Wigner Research Centre for Physics, Hungary; Uppsala University, Sweden. (ENHETEN EGENSKAPER)ORCID iD: 0000-0003-2832-3293
2016 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 111, 350-358 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 111, 350-358 p.
Keyword [en]
Ab initio, High-entropy alloys, Coherent potential approximation, Exact muffin-tin orbitals, Magnetic state, Elastic moduli
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-177929DOI: 10.1016/j.commatsci.2015.09.058ISI: 000364164400048ScopusID: 2-s2.0-84944097701OAI: diva2:876376

QC 20151203

Available from: 2015-12-03 Created: 2015-11-30 Last updated: 2015-12-03Bibliographically approved

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