氦热力学性质的分子动力学研究
Thermophysical properties of helium using molecular dynamics simulations
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摘要: 利用经典分子动力学和第一性原理分子动力学，研究了氦在高压下的熔化曲线、状态方程和非金属-金属转变。得到了氦在温度小于4.5 eV、 密度0.3~5.0 g/cm3范围内的状态方程，并把氦的熔化曲线的压强范围拓展到了50 GPa。氦的能隙宽度曲线表明，温度大大降低了氦的金属化密度。Abstract: The equation of state, melting line and metallization of helium have been studied by using quantum and classical molecular dynamics simulations. The melting line has been obtained by analyzing the radial distribution function and the diffusion parameter which is close to the experimental values. Equations of state when the temperature is less than 4.5 eV and the density is between 0.3 g/cm3 and 5.0 g/cm3 are also studied. Finally, it is found that the temperature can reduce the metallization density and metallization pressure of helium.
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Key words:
- equation of state /
- molecular dynamics /
- nonmetal-metal transition /
- melting line
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