HfC熔化曲线的第一性原理分子动力学模拟

Study on melting curve of HfC using molecular dynamic method

采用第一性原理分子动力学Z方法计算HfC在高压下的熔点,改变超胞体积,计算得到了HfC在三种压力下的熔点值,熔点分别为3638.01K、3723.52K、3730.05K,对应压力为12.68GPa、15.89GPa、20.93GPa。拟合得到随压力变化的熔化曲线,低压时HfC熔点随压力变化快,而高压时熔点变化很小;常压时HfC的计算熔点约为3300K。

In this paper, we used first-principles molecular dynamic Z method to calculate the melting curve of HfC at high-pressure. For simulating the melting point at different pressures, three different volumes of HfC supercell structure were chose, which was 809.558 А3 , 799.179А3 and 778.688 А3, respectively. HfC was melted at 3638.01 K, 3723.52 K and 3730.05 K, respectively, and corresponding pressure was 12.68 GPa, 15.89 GPa and 20.93 GPa. Then melting curve of HfC was fitted, at low pressure, the changing of melting point of HfC with pressure is quick, and at high pressure is very small. And the melting point was about 3300 K at ambient pressure.