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Simulated Melting Curve of NaC1 up to 200 kbar
作者姓名:程新路  刘子江  蔡灵仓  张芳沛
作者单位:[1]InstituteofAtomicandMolecularPhysics,SichuanUniversity,Chengdu610065 [2]DepartmentofPhysics,LanzhouTeachersCollege,Lanzhou730070 [3]LaboratoryforShockWaveandDetonationPhysicsResearch,InstituteofFluidPhysics,ChinaAcademyofEngineeringPhysics,Mianyang621900ChinaAcademyofEngineeringPhysics,Mianyang621900
摘    要:The melting curve of NaCI is studied up to 200 kbar by means of the shell-model molecular dynamics method, usiug massive shell core interaction potentials. The model for the interatomic interaction is shown to produce reasonable results at a wide range of pressures in bulk transitions. The pressure dependence of the melting curve of NaCl was calculated and the result was modified on the assumption of overheating due to the small system size and small time scale simulation. The final result is in good agreement with the corrected experimental values, accounting for melting mechanisms such as surface heating or superheating. Therefore, it is believed that bulk transition simulation at constant pressure indeed provides a useful tool for studying the melting transition.

关 键 词:NaC1  氯化钠  模拟  熔解曲线  分子动力学  原子间相互作用  模型  高温  高压  性质
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