金属Al电子结构与热力学性质的第一性原理计算

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.

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

Aiming at the electronic structure and thermodynamic properties of metal Al, 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 Al were obtained, and the theoretical analysis was performed for the calculated results. The results show that the metal Al has obvious electrical conductivity and good plasticity. The metal Al 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.