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Applications of coherent potential approximation to HEAs
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Wigner Research Centre for Physics, Institute for Solid State Physics and Optics 49, Budapest, Hungary.
2016 (English)In: High-Entropy Alloys: Fundamentals and Applications / [ed] Michael C. Gao, Jien-Wei Yeh, Peter K. Liaw, Yong Zhang, Cham: Springer, 2016, 299-332 p.Chapter in book (Refereed)
Abstract [en]

This chapter details the coherent potential approximation (CPA) to describe the chemically and magnetically disordered phases for systems of arbitrary number of components. Two widely used CPA implementations, namely, the exact muffin-tin orbitals (EMTO) and the Korringa–Kohn–Rostoker (KKR) methods, are briefly reviewed. Applications to predict lattice stability, electronic and magnetic structure, elasticity properties, and stacking fault energies of single-phase HEAs are presented.

Place, publisher, year, edition, pages
Cham: Springer, 2016. 299-332 p.
Keyword [en]
Coherent potential application (CPA), Density functional theory (DFT), Disordered solid solution, Elastic consents, Elasticity, Electronic structure, Exact muffin-tin orbitals (EMTO), High-entropy alloys (HEAs), Korringa–Kohn–Rostoker (KKR), Magnetism, Stacking fault energy
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-310305DOI: 10.1007/978-3-319-27013-5_9Scopus ID: 2-s2.0-84978258755ISBN: 9783319270135 (print)ISBN: 9783319270111 (print)OAI: oai:DiVA.org:uu-310305DiVA: diva2:1055901
Available from: 2016-12-13 Created: 2016-12-13 Last updated: 2016-12-13Bibliographically approved

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