https://doi.org/10.1140/epjb/s10051-022-00431-9
Regular Article - Solid State and Materials
Effects of ferromagnetism in ab initio calculations of basic structural parameters of Fe-A (A = Mo, Nb, Ta, V, or W) random binary alloys
1
Department of Mechanical Engineering, University of California, 93106-5070, Santa Barbara, CA, USA
2
Department of Mechanical and Aerospace Engineering, Utah State University, 84322-4130, Logan, UT, USA
3
Department of Aerospace Engineering, Iowa State University, 50011, Ames, IA, USA
Received:
3
December
2021
Accepted:
29
September
2022
Published online:
12
October
2022
Density functional theory (DFT) calculations are performed to study the effects of ferromagnetism on basic structural parameters including lattice parameters and elastic constants in 45 body-centered cubic (BCC) Fe-based random binary alloys. Each binary consists of Fe and one of the five pure BCC metals, including Mo, Nb, Ta, V, and W. To provide references, six pure metals are also studied. It is found that (i) the effects of ferromagnetism are more pronounced for elastic constants than for lattice parameter, (ii) the effects of ferromagnetism increase with the Fe concentration in the binary, (iii) when ferromagnetism is neglected in DFT calculations, pure Fe is elastically unstable, while most Fe-based alloys are stable, and (iv) relatively good estimates of the structural parameters of alloys can be provided via the simple rule of mixtures only when the ferromagnetism is included.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022. Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
