铁Hugoniot曲线的Abinitio计算(英文)  

Ab Initio Calculation of Iron Hugoniot

作　　者：王义[1] 

机构地区：[1]北京应用物理与计算数学研究所,北京100088

出　　处：《原子与分子物理学报》2000年第2期359-362,共4页Journal of Atomic and Molecular Physics

摘　　要：以GGA -LAPW冷能计算为基础 ,应用经典统计理论计算了铁的Hugoniot性质 ,包括 :P -V曲线、P -T曲线、热容、Grueneisen参数。计算结果基本上与实验符合。The ab initio calculated thermal properies along the principal Hugoniot on Iron are reported on the base of the classical statistics. The calculations are thoroughly parameter free. The cold energies are calculated using the self consistent, relativistic, and linearized, augmented plane wave (LAPW) method within the generalized gradient approximation to the exchange and correlation functional, and the thermal energies are calculated using the classical free volume theory. The calculated results are in good agreements with the existing experiments.

关 键 词：铁 HUGONIOT LAPW Abinitio计算 

分 类 号：O614.811[理学—无机化学]