运用基于密度泛函理论的超软赝势平面波方法对ZrC原胞体系的结构进行几何优化,得到了稳定体系的电子结构。利用能量与体积的函数关系得到稳定体系的晶格常数,然后利用准谐德拜模型研究了ZrC在温度为0～3 500 K和压强为0～200 GPa下的热力学性质,得到ZrC的相对体积、体胀系数、热容、熵、德拜温度和Gruneisen参数随温度与压强的变化关系。 The structure of ZrC cytoplasm was geometrically optimized by the super soft pseudopotential plane wave method based on density functional theory, and the electronic structure of the stable system was obtained. The lattice constants of the stable system were obtained by using the function of energy and volume, and then the thermodynamic properties of ZrC at 0-3 500 K and 0-200 GPa were studied by quasi-harmonic debye model. The relative volume of ZrC , Body temperature expansion coefficient, heat capacity, entropy, Debye temperature and Gruneisen parameters with the temperature and pressure changes.