The crystal structure models of α-titanium and β-titanium with hydrogen were established and the stable structure was optimized. The variation of volume, volume expansion rate, lattice constant and ratio of lattice constant for the α-titanium and β-titanium with hydrogen were calculated with help of the first principle method. The calculated results show that the hydrogen content affects the angle of crystal axe and volume expansion. Hydrogen would occupy the tetrahedral space of β-titanium at the hydrogen content below 0.2597wt% and/or the octahedral space of β-titanium at the hydrogen content above 0.2597 wt%
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李淼泉,姚曉燕.置氫α-鈦和β-鈦晶體結(jié)構的第一性原理研究[J].稀有金屬材料與工程,2013,42(3):530~535.[Li Miaoquan, Yao Xiaoyan. First-Principles Study of α-Titanium and β-Titanium Crystal Structure[J]. Rare Metal Materials and Engineering,2013,42(3):530~535.] DOI：[doi]