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：

暂无

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.

引用

页码：523 / 528

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