定エネルギー法分子動力学によるKCl の3 重点と臨界点

抄録

Triple point and critical point of KCl were estimated by constant energy molecular dynamics. The basic cell was cubic, where the central part was lattice of NaCl structure at the initial stage. The number of atoms in the basic cell was 8000. The Born Mayer Huggins - type potential function was assumed. The pressure and potential energy were obtained as functions of temperature. The triple point was assigned by atomic configuration, potential energy and pressure. The estimated triple point temperature and pressure were reasonable compared with experimental data at melting point. The critical point temperature was estimated by the minimum point of T/T0 vsT0 plot, where T0 was the initial temperature andT was equilibrium temperature. The estimated critical point temperature was reasonable compared with reported data.