Ab initio study of stability, local order, and phase diagram for a series of bcc-based transition metal alloys

0538975 - FZÚ 2021 RIV US eng J - Journal Article
Turchi, P.E.A. - Drchal, Václav - Kudrnovský, Josef - Perron, A.
Ab initio study of stability, local order, and phase diagram for a series of bcc-based transition metal alloys.
Journal of Phase Equilibria and Diffusion. Roč. 41, č. 6 (2020), s. 737-755. ISSN 1547-7037. E-ISSN 1863-7345
R&D Projects: GA ČR GA18-07172S
Institutional support: RVO:68378271
Keywords : ab initio methods * metallic alloys * phase diagram * stability
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 1.468, year: 2020
Method of publishing: Limited access
https://doi.org/10.1007/s11669-020-00846-w

A parameter-free electronic structure approach is applied to the study of stability and chemical order in the 15 substitutional body-centered cubic (bcc)-based alloys made of the six transition metals of groups 5 (V, Nb, Ta) and 6 (Cr, Mo, W) of the periodic table. The method is based on a Green’s function description of the electronic structure of the random alloys. Configurational order is treated within the generalized perturbation method, and temperature effects are examined with a generalized meanfield approach. In contrast to the results summarized in the assessed phase diagrams, stability and ordering trends are predicted in a broad range of alloy composition for at least seven alloys, and explanation is found in their electronic structure properties. Short-range order results, thermodynamics analysis, and bcc-based phase diagrams are also presented.
Permanent Link: http://hdl.handle.net/11104/0316706