论文标题
在稀的Ti-Mo固体中，非常规非均匀的局部晶格失真
Unconventional non-uniform local lattice distortion in dilute Ti-Mo solid solution
论文作者
论文摘要
据信替代溶质原子在稀有金属固体溶液中诱导的局部晶格失真（LLD）是均匀的，甚至可以通过使用肥皂泡筏对其进行建模。与这张常规图片相反，我们在本手稿中报告说，稀释的Ti-MO固体溶液中的Mo诱导的LLD高度不均匀，这是我们的第一原理计算所证明的。非均匀的LLD归因于Mo Atom变性D状态的Jahn-Teller分裂。我们建议具有非均匀LLD的替代固体解决方案应满足两个条件。预测使用不均匀的LLD的固体溶液。预计非均匀的LLD会导致溶质原子周围的非球形应力场，因此挑战了经典的固体溶液硬化模型在这种固体溶液中的应用。
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.
