Title: Elastic properties of fluid mercury across the metal-nonmetal transition: Ab initio simulation study Show Chinese title

Title: 流体汞在金属-非金属转变中的弹性性质：第一性原理模拟研究

Abstract: We report an ab initio molecular dynamics study of fluid mercury at temperature 1750 K in the range of densities 7-13.5 g/cm$^3$. Along this isothermal line we performed an analysis of total charge fluctuations, which make evidence of neutral atom-like screening in fluid Hg for densities less than 9.25 g/cm$^3$, which practically coincides with the emergence of the gap in electronic density of states. High-frequency shear modulus, high-frequency and adiabatic speeds of sound, shear viscosity, Maxwell relaxation time and dispersion of collective excitations are analyzed as a function of density along the isothermal line. Show Chinese abstract

Abstract: 我们报告了在1750 K温度下，流体汞在密度范围7-13.5 g/cm$^3$的从头算分子动力学研究。 在此等温线上，我们对总电荷涨落进行了分析，这表明在密度小于9.25 g/cm$^3$时，流体Hg中存在类似中性原子的屏蔽，这几乎与电子态密度间隙的出现同时发生。 高频率剪切模量、高频和绝热声速、剪切粘度、麦克斯韦弛豫时间和集体激发的色散沿等温线作为密度的函数进行了分析。