HCP金属Mg，Ti，Zr的嵌入原子势

EMBEDDED-ATOM-METHOD FUNCTION FOR hcp METALS Mg, Ti AND Zr

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