信阳师范学院学报（自然科学版）Issue(3)：335-338,4.DOI:10.3969/j.issn.1003-0972.2013.03.006
利用第一性原理研究纤锌矿 AlN 的弹性及热力学性质
Study of Elastic and Thermodynamic Properties of Wurtzite AlN Using First Principles
摘要
Abstract
The structural properties and elastic properties of wurtzite AlN under high pressures have been calculat -ed by using the first-principles plane-wave pseudopotential density functional theory and combined with the relationship between stress and strain.The thermodynamic properties of wurtzite AlN under high temperature and high pressure have been calculated by using the quasi -harmonic Debye model.The calculated lattice constants, bulk modulus and e-lastic constants are in excellent agreement with the experimental values .From our calculated results, the band gap of wurtzite AlN with pressure becomes larger ; At each pressure, C11 is bigger than C33 , indicating wurtzite AlN in x, y direction is harder than that in the direction z; Wurtzite AlN compression behavior of anisotropic with pressure increa -ses; The heat capacity with pressure decreases , and under high temperature and high pressure .关键词
AlN/弹性性质/热力学性质Key words
AlN/elastic properties/thermodynamic properties分类
化学化工引用本文复制引用
樊宇,程全,裴慧霞..利用第一性原理研究纤锌矿 AlN 的弹性及热力学性质[J].信阳师范学院学报（自然科学版）,2013,(3):335-338,4.基金项目
河南省软科学项目 （）
