【摘要】 采用总能赝势平面波方法计算了ⅥB族过渡金属Cr,Mo和W不同晶体结构的晶格常数、总能和态密度,总能计算结果确定3种元素的晶格稳定性顺序为?Ghcp-bcc>?Gfcc-bcc>0,其中bcc结构最稳定,与实验结果一致。电子结构的计算结果表明:Cr,Mo和W的s态电子极大向p态转化,部分向d态转化,增强了化学键的结合能力,形成了较高的晶体结合能,使得重金属的晶格更稳定。更多还原

【Abstract】 The lattice constants,total energies and densities of states of transition metals Cr,Mo and W in ⅥB group with different crystalline structures were calculated by the total energy pseudopotential plane-wave method.The results show that the order of lattice stability of Cr,Mo and W is ?G hcp-bcc>?Gfcc-bcc>0,in which bcc structure is the most stable phase,agreeing with the experimental result.The results of electronic structure calculation show that most of the electrons in s state are transferred into p state and part of s state electrons are transferred into d state.These transferences of electrons from s state to p state or d state form stronger cohesion,higher cohesive energy and more stable lattice of heavy metals.更多还原