Transition metal hydrides are of great practical interest due to high volume concentration of hydrogen. Titanium dihydride is a typical representative of such materials. Safe and reliable application of the dihydride requires established values of hydrogen diffusion rates. Experimental studies of the matter provide somewhat controversial results, therefore we investigate the process from first principles. We calculate hydrogen diffusion rates in representative compounds (TiH_1.75$Ti{H}_{1.75}$ and TiH_2.0$Ti{H}_{2.0}$) and demonstrate that the dominant diffusion mechanism depends on temperature and composition.

中文翻译：

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从第一原理看氢在钛氢化物中的扩散

由于氢的高浓度，过渡金属氢化物具有很大的实用价值。二氢化钛是这种材料的典型代表。安全可靠地使用二酐需要氢扩散速率的确定值。关于此问题的实验研究提供了一些有争议的结果，因此，我们从第一原理开始研究该过程。我们计算代表性化合物中的氢扩散速率（TiH _1.75$Ť\mathrm{一世}{H}_{1.75}$和TiH _2.0$Ť\mathrm{一世}{H}_{2.0}$），并证明主要的扩散机制取决于温度和成分。