First-principles calculation of crystal structures and energies of Ti-H system

被引：0
|
作者：
Han, Xiu-Li [1 ]
Wang, Qing [1 ]
Sun, Dong-Li [1 ]
Zhang, Hong-Xing [2 ]
机构：
[1] School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China
[2] State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China
来源：
Zhongguo Youse Jinshu Xuebao/Chinese Journal of Nonferrous Metals | 2008年 / 18卷 / 03期
关键词：
Binding energy - Calculations - Crystal lattices - Crystal structure - Hydrogen - Probability density function;
D O I：
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中图分类号：
学科分类号：
摘要：
The equilibrium structures and total energies of α-Ti-H and β-Ti-H crystals with different mole ratios of Ti to H were calculated with the first-principles method based on plane-wave pseudopotential and density function theory. The calculated results show that hydrogen causes the lattice distortion and volume expansion of α-Ti and β-Ti crystals. The calculated binding energies of α-Ti-H and β-Ti-H crystals with different mole ratios of Ti to H are less than those of pure α-Ti and β-Ti crystals, respectively. It reveals that hydrogen atom reduces the binding energies of α-Ti and β-Ti crystals. The calculation results show that the site preference of hydrogen in β-Ti crystal varies with hydrogen content varying. Hydrogen is inclined to enter the tetrahedral interstitial site in β-Ti-H crystal with low hydrogen content, and hydrogen is disposed to occupy the octahedral site in β-Ti-H crystal with high hydrogen content.
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页码：523 / 528
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