Phase selection rule for Al-doped CrMnFeCoNi high-entropy alloys from first-principles

Using ab initio alloy theory, we investigate the lattice stability of paramagnetic Al_xCrMnFeCoNi (0 ≤ x ≤ 5) high-entropy alloys considering the competing body-centered cubic (bcc) and face-centered cubic (fcc) crystal structures. The theoretical lattice constants increase with increasing x, in good agreement with experimental data. Upon Al addition, the crystal structure changes from fcc to bcc with a broad two-phase field region, in line with observations. The magnetic transition temperature for the bcc structure strongly decreases with x, whereas that for the fcc structure shows weak composition dependence. Within their own stability fields, both structures are predicted to be paramagnetic at ambient conditions. Bain path calculations support that within the duplex region both phases are dynamically stable. As compared to Al_xCrFeCoNi, equiatomic Mn addition is found to shrink the stability range of the fcc phase and delay the appearance of the bcc phase in terms of Al content, thus favoring the duplex region in 3d-metals based high-entropy alloys.