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Accurate ab initio modeling of solid solution strengthening in high entropy alloys
Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria..ORCID iD: 0000-0003-0558-7966
Univ Leoben, Chair Phys Met & Met Mat, Dept Mat Sci, Roseggerstr 12, A-8700 Leoben, Austria..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Structures. Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria..ORCID iD: 0000-0002-3880-0965
Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria..ORCID iD: 0000-0001-9828-4483
2022 (English)In: Physical Review Materials, E-ISSN 2475-9953, Vol. 6, no 10, article id 103602Article in journal (Refereed) Published
Abstract [en]

High entropy alloys (HEA) represent a class of materials with promising properties, such as high strength and ductility, radiation damage tolerance, etc. At the same time, a combinatorially large variety of compositions and a complex structure render them quite hard to study using conventional methods. In this work, we present a computationally efficient methodology based on ab initio calculations within the coherent potential approximation. To make the methodology predictive, we apply an exchange-correlation correction to the equation of state and take into account thermal effects on the magnetic state and the equilibrium volume. The approach shows good agreement with available experimental data on bulk properties of solid solutions. As a particular case, the workflow is applied to a series of iron-group HEA to investigate their solid solution strengthening within a parameter-free model based on the effective medium representation of an alloy. The results reveal intricate interactions between alloy components, which we analyze by means of a simple model of local bonding. Thanks to its computational efficiency, the methodology can be used as a basis for an adaptive learning workflow for optimal design of HEA.

Place, publisher, year, edition, pages
American Physical Society (APS) , 2022. Vol. 6, no 10, article id 103602
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-321619DOI: 10.1103/PhysRevMaterials.6.103602ISI: 000877514900002Scopus ID: 2-s2.0-85141561412OAI: oai:DiVA.org:kth-321619DiVA, id: diva2:1712630
Note

QC 20221122

Available from: 2022-11-22 Created: 2022-11-22 Last updated: 2022-11-22Bibliographically approved

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Ruban, Andrei V.

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