四川大学学报（自然科学版）2006，Vol.43Issue(5)：1065-1069,5.
FeO熔化曲线的分子动力学模拟
Melting Curve of FeO from Molecular Dynamics Simulations
摘要
Abstract
The shell model molecular dynamics method is applied to simulate the melting temperatures of FeO at elevated temperature and high pressure and to calculate the P-V equation of state of FeO up to 140 GPa at 300 K. In order to account for the superheating melting of the molecular dynamic simulation, the simulated melting temperatures of FeO is corrected by modern theory of melting. Consequently, the melting temperatures of FeO are accurately obtained at elevated temperature and high pressure. Therefore, it is shown that shell model molecular dynamics simulation at constant pressure indeed provides a useful tool for studying the melting temperatures of other materials under high pressures.关键词
熔化曲线/分子动力学/高压/FeOKey words
melting curve/molecular dynamics/highpressure/FeO分类
数理科学引用本文复制引用
刘子江,郭嫒,祁建宏,葛素红,刘永刚..FeO熔化曲线的分子动力学模拟[J].四川大学学报（自然科学版）,2006,43(5):1065-1069,5.基金项目
国家自然科学基金(10574096) （10574096）
甘肃省自然科学基金(3ZS051-A25-027)和甘肃省教育厅科研基金(0410-01) （3ZS051-A25-027）
