金属Al电子结构与热力学性质的第一性原理计算  

First-principle calculation for electronic structure and thermodynamic properties of metal Al

作　　者：马贺[1,2] 陈立佳[1] 郭连权[2] 林琳[2] 冷利[2] 应彩虹[1,2] 

机构地区：[1]沈阳工业大学材料科学与工程学院,沈阳110870 [2]沈阳工业大学理学院,沈阳110870

出　　处：《沈阳工业大学学报》2015年第4期399-403,共5页Journal of Shenyang University of Technology

基　　金：国家自然科学基金资助项目(51134010)

摘　　要：针对金属Al的电子结构与热力学性质,采用基于密度泛函理论的第一性原理以及CASTEP软件进行了理论计算,得到了金属Al的平衡晶格常数、相关弹性系数、电子能带、态密度、声子谱、声子态密度以及相关热力学参数,并对计算结果进行了理论分析.结果表明,金属Al具有明显的导电特性与良好的塑性.金属Al具有3条声学支波色散曲线与一个声子态密度峰.随着温度的增加,熵、焓均增加,而自由能减少.热容量随着温度的增加而迅速增加,当温度达到500 K后,热容量几乎不变,所得结论与物理规律相符合.Aiming at the electronic structure and thermodynamic properties of metal A1, the theoretical calculation was performed with the first-principle based on density functional theory and the CASTEP software. The balance lattice constant, related elasticity coefficients, electronic energy band, density of states, phonon spectrum, phonon state density and related thermodynamic parameters of metal AI were obtained, and the theoretical analysis was performed for the calculated results. The results show that the metal A1 has obvious electrical conductivity and good plasticity. The metal A1 has three acoustic branch wave dispersion curves and a phonon state density peak. With increasing the temperature, both entropy and enthalpy increase, while the free energy reduces. The heat capacity significantly increases with increasing the temperature, while the heat capacity is almostly unchanged when the temperature reaches 500 K. The obtained conclutions are consistent with the laws of physics.

关 键 词：密度泛函理论 第一性原理 声子谱 态密度 弹性系数 热力学参数 熵 焓 

分 类 号：TB303[一般工业技术—材料科学与工程]