【摘要】 采用量子力学第一性原理出发的平面波赝势(PWP)方法,电子交换关联能采用广义梯度近似(GGA),在不引入实验参量的条件下,通过对无磁性HCP(广角密堆积)相的铁的总能进行从头计算,得到了无磁性HCP相铁的状态方程、不同压力下(0～500GPa)体系在平衡态时晶格常数c与a的比值以及不同压力下弹性系数、体变模量和声速的值,与实验符合较好,优于其它从头计算法得到的结果.说明了PWP加GGA方法在对无磁性HCP相铁作计算时的有效性.更多还原

【Abstract】 Plane-wave-pseudo-potential method based on the first principle and the generalized gradient approximation has been used for ab initio calculation of nonmaganetic HCP iron. Its equation of state, the ratio of lattice constants c/a, the elasticity coefficient the bulk modulus and the sound velocity have been under various pressures(0～500 GPa) obtained. The results are in good agreement with experimental results and better than other calculations before. The results also exhibit the efficiency of PWP method.更多还原