高温稠密等离子体的分子动力学模拟  

Alternative molecular dynamical simulation approach for hot and dense plasmas

作　　者：侯永[1] 袁建民[1] 

机构地区：[1]国防科技大学理学院物理系,长沙410073

出　　处：《原子与分子物理学报》2009年第4期659-664,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10734140);国家973项目(2007CB815105)

摘　　要：将平均原子模型和密度泛函理论相结合,发展了一个计算高温稠密等离子体中离子之间平均相互作用势的理论模型.利用平均原子模型考虑了高温稠密物质中电子的激发和密度效应对电子结构的影响,利用动能和交换相关能的局域密度泛函近似计算离子之间的平均相互作用.基于发展的相互作用势模型,开展了分子动力学模拟,研究了高温稠密Al和Fe等离子体的状态方程.A model to calculate the average interaction potential between ions in hot and dense plasmas is developed by combining average atom model and density functional theory. Average atom model is used to describe the electronic excitations and ionization and obtain the average space electronic density distribution. The kinetic energy and exchange and correlation energies are calculated with local density approximation. Based on the calculated interionic potentials, molecular dynamical simulations are carried out to calculate the equation of states of hot and dense A1 and Fe plasmas.

关 键 词：分子动力学模拟 等离子体 平均原子模型 密度泛函 

分 类 号：O521.21[理学—高压高温物理]