Unconventional non-uniform local lattice distortion in dilute Ti-Mo solid solution

The substitutional solute atom induced local lattice distortion (LLD) in dilute metal solid solution was believed to be uniform that may even be modeled by using soap bubble raft. Contrary to this conventional picture, we report in this manuscript that the Mo induced LLD in dilute Ti-Mo solid solution is highly non-uniform as evidenced by our first principles calculations. The non-uniform LLD is ascribed to the Jahn-Teller splitting of the degenerated d states of Mo atom. We propose that the substitutional solid solutions with non-uniform LLD should satisfy two conditions. With which, the solid-solutions suffering from non-uniform LLD are predicted. The non-uniform LLD is expected to result in non-spherical stress field around the solute atom, and, therefore, challenges the application of classical solid solution hardening model to this kind of solid solutions.
Comment: 8 pages and 4 figures