Molecular-dynamics study of liquid mercury in the density region between metal and nonmetal

摘要: Molecular dynamics (MD) calculations of expanded liquid mercury in the density region between metal and nonmetal were made using potential energy curve dimeric $({\mathrm{Hg}}_{2})$ determined from molecular orbital calculations. The dependence thermal pressure coefficient internal pressure, which observed experimentally that included metal-nonmetal transition range, qualitatively demonstrated with our MD change calculated pair distribution function structure factor a metallic to nonmetallic state also explained experimental ones. temperature isochoric electrical conductivity was discussed quantities obtained functions. It shown increase accompanying an temperature, strong-scattering region, can be realized through states at Fermi arising decrease interatomic distance.