摘要
采用嵌入原子法,通过拟合Mg,Ti,Zr六方晶体的晶格常数,内聚能,弹性模量,空位形成能和双原子分子的键长、键能等物理参数,分别得到Mg,Ti,Zr等hcp金属的嵌入原子势。用拟合所得的嵌入原子势计算具有相同原子体积的fcc,bcc结构的能量表明:hcp结构的能量低于fcc,bcc结构的能量,这说明hcp结构的势函数是稳定的。
The embedded function for use with the embedded-atom-method was determined empirically by fitting to the equilibrium lattice constant, the sublimation energy, elastic constants, vacancy- formation energy of the pure metal and the bond energy of the diatomic molecule. The stability of the hcp lattice structure was checked by computing the energy of the bcc and fcc phases for all three metals, and in all three cases. the hcp structure was found to be energetically favoured over the bcc and fcc structures. Correspondent JIANG Bingyao, Shanghai Institute of Metallurgy, Chinese Academy of Sciences, Shanghai 200050
出处
《金属学报》
SCIE
EI
CAS
CSCD
北大核心
1995年第1期B010-B014,共5页
Acta Metallurgica Sinica
关键词
嵌入原子法
晶体结构
镁
钛
锆
金属学
embedded-atom-method, electron gas density, elastic constant, Mg, Ti, Zr