物理学报2012，Vol.61Issue(24)：420-425,6.
MnPd合金相变，弹性和热力学性质的第一性原理研究
Ab initio calculation of phase transitions, elastic, and thermodynamic properties of MnPd alloys
摘要
Abstract
The phase transitions, elastic and thermodynamic properties of MnPd are investigated using first-principles calculations. The elastic constant calculations indicate that the paramagnetic cubic structure is unstable to external strain and the softening of C1l-C12 triggers the paramagnetic cubic phase transformation. The paramagnetic tetragonal structure is mechanically and dynamically stable. When considering the magnetic property, a antiferromagnetic tetragonal structure is lower in energy than the paramagnetic tetragonal structure. So we can conclude that the structural behaviors of MnPd alloys change from paramagnetic cubic to paramagnetic tetragonal, and then to antiferromagnetic tetragonal structure. Moreover, we employ quasiharmonic approximation to calculate the heat capacity and the Debye temperature.关键词
弹性/热力学性质/密度泛函理论Key words
elastic properties/thermodynamic properties/density functional theory分类
化学化工引用本文复制引用
张炜,陈文周,王俊斐,张小东,姜振益..MnPd合金相变，弹性和热力学性质的第一性原理研究[J].物理学报,2012,61(24):420-425,6.基金项目
国家自然科学基金（批准号：10647008,50971099）、高等学校博士学科点专项科研基金（批准号：20096101110017）和陕西省自然科学基础研究计划重点项目（批准号：2010JZ002）资助的课题. （）
