EMBEDDED-ATOM-METHOD FUNCTION FOR hcp METALS Mg, Ti AND Zr
JIANG Bingyao; LIU Xianghuai; ZOU Shichang(Ion Beam Laboratory; Shanghai Institute of Metallurgy ; Chinese Academy of Sciences; Shanghai 200050); SUN Jian(Shanghai Jiaotong University; ShanKhai 200030)(Manuscript received 94-01-18. in revised form 94-06-20)
Cite this article:
JIANG Bingyao; LIU Xianghuai; ZOU Shichang(Ion Beam Laboratory; Shanghai Institute of Metallurgy ; Chinese Academy of Sciences; Shanghai 200050); SUN Jian(Shanghai Jiaotong University; ShanKhai 200030)(Manuscript received 94-01-18. in revised form 94-06-20). EMBEDDED-ATOM-METHOD FUNCTION FOR hcp METALS Mg, Ti AND Zr. Acta Metall Sin, 1995, 31(13): 10-14.
Abstract 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
