物理学报Issue(4)：384-389,6.DOI:10.7498/aps.62.046202
α-Ti2Zr高压物性的第一性原理计算研究
First-principles study of high-pressure physical properties ofα-Ti2Zr∗
摘要
Abstract
The structure, elastic constant, Debey temperature and electron distribution ofα-Ti2Zr under high pressure are presented by using first-principles pseudopotential method based on density functional theory in this paper. The calculated structural parameters at zero pressure are in agreement with experimental values. The elastic constants and their pressure dependence are calculated using the static finite strain technique. We obtain the bulk modulus, Young’s modulus and Poisson’s ratio forα-Ti2Zr. The G and B at zero pressure are 101.2 and 35.6 GPa, respectively. The G/B value is relatively small and decreases with pressure increasing, showing that theα-Ti2Zr is rather ductile. The Debye temperatureΘ =321.7 K is obtained by the average sound velocity based on elastic constants. We investigate anisotropies of the compressional wave and two shear waves. The acoustic velocities are obtained from elastic constants by solving Christoffel equation. The results indicate the strong anisotropy forα-Ti2Zr. Moreover, the pressure dependence of s→d electron transfer indicates thatβ-Ti2Zr will occur under high pressure.关键词
第一性原理/α-Ti2Zr/物性/高压Key words
first-principles/α-Ti2Zr/physical properties/high-pressure引用本文复制引用
张品亮,龚自正,姬广富,刘崧..α-Ti2Zr高压物性的第一性原理计算研究[J].物理学报,2013,(4):384-389,6.基金项目
山东省科技发展计划(批准号:2009GG2003028)和国家自然科学基金青年科学基金(批准号:11104114)资助的课题 （批准号:2009GG2003028）
