Stability of the B2 phase in refractory high entropy alloys containing aluminum

被引：19

作者：

Brodie, Julian ^{[1
]}

Wang, Junxin ^{[1
]}

Couzinie, Jean -Philippe ^{[2
,3
]}

Heczko, Milan ^{[1
,2
]}

Mazanova, Veronika ^{[1
,2
]}

Mills, Michael J. ^{[1
,2
]}

Ghazisaeidi, Maryam ^{[1
]}

机构：

[1] Ohio State Univ, Dept Mat Sci & Engn, Columbus, OH 43210 USA

[2] Ohio State Univ, Dept Mat Sci & Engn, Ctr Electron Microscopy & Anal, 1305 Kinnear Rd, Columbus, OH 43212 USA

[3] Univ Paris Est Creteil, CNRS, ICMPE, UMR 7182, 2 Rue Henri Dunant, F-94320 Thiais, France

来源：

ACTA MATERIALIA | 2024年 / 268卷

关键词：

Ab initio calculations; Refractory alloys; Monte Carlo simulation; Phase transformation; TOTAL-ENERGY CALCULATIONS; MICROSTRUCTURE;

D O I：

10.1016/j.actamat.2024.119745

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We study the phase stability of the B2 phase in a two-phase Al0.5NbTa0.8Ti1.5V0.2Zr refractory high entropy alloy. We find that the ordered phase of this alloy primarily contains Zr, Al, and Ti, where Zr and Al occupy opposite sublattices. Although the site occupancy of Ti is not conclusive from the experiments, first -principles calculations confirm the preference of Ti atoms to occupy the Zr sublattice. We also find that the B2 phase composed of Al, Zr, and Ti is unstable and that it transforms into Zr5Al4 Omega, L10, or an ordered hexagonal phase depending on strain and the presence of antisite defects.

引用

页数：9

共 25 条

[1] Efficient determination of solid-state phase equilibrium with the multicell Monte Carlo method [J].