高温高压下立方二氧化铪（HfO2）的热弹性及热力学性质分析

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Using density functional theory-based first principle plane-wave pseudo-potential method, the equilibrium lattice constant, bulk modulus and relation curve of cell volume and lattice energy of cubic HfO2 are calculated. Based on the quasi-harmonic Debye Model, the relationship that the bulk modulus of cubic HfO2 change with pressure （0-100GPa） and temperature（0-2000K） is studied, the law that thermal capacity, thermal expansion coefficients and Gr ü neisen parameters vary with temperature and pressure is analyzed and the feasibility of using cubic HfO2 as thermal barrier coatings or high-temperature structural materials is discussed.采用基于密度泛函理论的第一性原理赝势平面波方法计算立方结构二氧化铪（HfO2）的平衡晶格常数、体积模量以及晶胞体积与晶格能量的关系曲线。结合准谐近似的德拜模型，考察了立方结构二氧化铪的体积模量随温度（0―2000K）和压力（0―100GPa）变化关系，分析了等容热容、热膨胀系数以及Grnneisen参量随温度和压力的变化规律，讨论了立方结构二氧化铪作为高温结构材料和热障涂层的可行性。