四川师范大学学报（自然科学版）2011，Vol.34Issue(3)：365-369,5.DOI:10.3969/j.issn.1001-8395.2011.03.018
TiB2热力学性质的第一性原理研究
First Principles Study of the Thermodynamic Properties of TiB2
摘要
Abstract
The thermodymaic properties of hexagonal TiB2 at high temperature and pressure are calculated by using first principles combined with quasi-harmonic Debye model, includin8 the temperature dependence of the lattice parameter, the bulk modulus Bo, the heat capacity Cp, and the entropy S under ambient pressure. Meanwhile, the relationship of the temperature with the heat capacity Cp, the entropy S,the coefficient of volume expansion at , the Debye temperature θ and the heat capacity Cs expansion coefficient under different pressures is successfully obtained. The results show the calculated heat capacity Cp, and entropy S under ambient pressure are in good agreement with experimental measurements.关键词
TiB2/第一性原理/热力学性质/准谐德拜模型Key words
TiB/ first principles/ thermodynamic properties/ quasi-harmonic Debye model分类
化学化工引用本文复制引用
袁娣,罗华锋,黄多辉,王藩侯..TiB2热力学性质的第一性原理研究[J].四川师范大学学报（自然科学版）,2011,34(3):365-369,5.基金项目
四川省教育厅自然科学重点基金(09ZC048)资助项目 （09ZC048）
宜宾学院科学研究基金(2009Z17)对本文给予了资助 （2009Z17）
