材料热力学性质的第一原理晶格振动计算研究

对计算固体物质晶格振动、研究材料的热力学性质的方法做了简要的探讨。以氧化锆为例．介绍了第一原理线性响应理论计算声子谱和声子态密度的方法．推导出热容、自由能、德拜温度等相关的热力学性质随温度的变化．并计算了氧化锆相变温度。结果表明通过这种方法无需任何实验数据完全从原子、电子层次出发进行材料热力学设计．为设计和研究全新材料体系提供了一个新的途径。

First-principle lattice dynamics study on thermodynamic properties

The methods to calculate the lattice dynamic of solid state and thermodynamic properties of materials were discussed in this paper. First principles calculations of the phonon dispersion and the phonon density of states for zirconia were presented. From the phonon dispersion,heat capacity,the free energy and other thermodynamical properties were calculated as a function of temperature,and then phase transition temperature was evaluated. By this method, the thermodynamic properties of materials can be designed in atom and electron scales without any experiment data. It is a new approach to design new material system and to study its thermodynamic properties.