Effects of ferromagnetism in ab initio calculations of basic structural parameters of Fe-A (A = Mo, Nb, Ta, V, or W) random binary alloys

Shuozhi Xu, Arjun S. Kulathuvayal, Liming Xiong and Yanqing Su ()
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Shuozhi Xu: University of California
Arjun S. Kulathuvayal: Utah State University
Liming Xiong: Iowa State University
Yanqing Su: Utah State University

The European Physical Journal B: Condensed Matter and Complex Systems, 2022, vol. 95, issue 10, 1-7

Abstract: Abstract 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.

Date: 2022
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DOI: 10.1140/epjb/s10051-022-00431-9

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