中文摘要：

基于第一原理方法对Ti0.67Mo0.33H2体系的体弹性模量、声子谱、Debye温度和热容量进行了计算,算得体系体弹性模量为165 GPa,高于Ti H2的计算值128.9 GPa;体系Ti/Mo原子和H原子的声子态密度峰值分别在4.0和38.0 THz,Mo元素的添加降低了Ti/Mo原子热振动频率和增高了H原子的热振动频率;体系Debye温度高于Zr H2体系揭示了其脱氢能力较Zr H2强;声子谱虚频现象揭示了体系潜在的δ-ε相变趋势;热容量计算结果表明较高温度下体系吸收的热量主要转化为H原子的热振动能量。

英文摘要：

The bulk modulus, phonon density of states, Debye temperature and the heat capacity of Ti0.67Mo0.33H2 were calculated based on first-principle method. The calculated value of bulk modulus is 165 GPa which is higher than 128.9 GPa of Ti H2. The peaks of phonon density of states of Ti/Mo atom and H atom are 4.0 THz and 38.0 THz, respectively. The thermal vibration frequency of Ti/Mo atom is decreased while it is increased for H atom due to Mo doping. The Debye temperature is higher than that of Zr H2, indicating that the dehydrogenation ability of Ti0.67Mo0.33H2 is better than that of Zr H2. Imaginary frequency of the phonon density of states suggests the possibility of δ- ？ phase transformation in Ti0.67Mo0.33H2. The heat capacity results indicate that the heat energy mainly transforms to thermal vibration energy of H atom at mediate high temperature.