钛-氢体系晶体结构和能量的第一原理计算

来源期刊：中国有色金属学报2008年第3期

论文作者：韩秀丽 王清 孙东立 张红星

文章页码：523 - 523

关键词：钛－氢体系；第一原理；晶体结构；结合能；溶解热；

Key words：Ti-H system; first-principles; crystal structure; binding energy; solution heat

摘    要：

Abstract: 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 varyiing. 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.

基金信息：国家自然科学基金资助项目