The results of a molecular dynamics(MD)simulation are presented for CaSiO3 melt under an electric field.The two-body interaction potential is adopted in the simulation,with parameters chosen so that the calculated sta...The results of a molecular dynamics(MD)simulation are presented for CaSiO3 melt under an electric field.The two-body interaction potential is adopted in the simulation,with parameters chosen so that the calculated static structure is consistent with results of high temperature x-ray experiments.It is found that the MD results for the heat capacity at constant volume,the self-diffusion coefficient and the electrical conductivity change greatly when the electric field is over 500 MV/m.Discussion is given on these results,together with the frequency-dependent electrical conductivity.展开更多
基金Supported by the National Natural Sciences Foundation of China under Grant Nos.59874016 and 59832080the Shanghai Research Center for Advanced Materials under Grant No.98JC14018Shanghai Sciences Foundation of Youth.
文摘The results of a molecular dynamics(MD)simulation are presented for CaSiO3 melt under an electric field.The two-body interaction potential is adopted in the simulation,with parameters chosen so that the calculated static structure is consistent with results of high temperature x-ray experiments.It is found that the MD results for the heat capacity at constant volume,the self-diffusion coefficient and the electrical conductivity change greatly when the electric field is over 500 MV/m.Discussion is given on these results,together with the frequency-dependent electrical conductivity.
