Simple analytic embedded atom potentials for HCP metals

作     者：Ouyang Yifang(欧阳义芳) Zhang Bangwei(张邦维) Liao Shuzhi(廖树帜) Jin Zhanpeng(金展鹏) 

作者机构：Guangxi Univ Dept Phys Nanning 530004 Peoples R China 

出 版 物：《中国有色金属学会会刊：英文版》 (Transactions of Nonferrous Metals Society of China)

年 卷 期：1999年第9卷第3期

页      面：586-592页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：中国科学院资助项目 the Guangxi Natural Science Foundation 

主　　题：embedded atom method vacancies formation energy structural stability 

摘      要：A new simple analytic embedded atom model including a modified term, which has previously been successfully applied to the atoms in the FCC and BCC crystal systems, is now extended to the HCP structure. The model parameters are determined for HCP transition metals Co, Hf, Re, Ru, Sc, Ti, Y and Zr with ideal c/a ratios. The model is fitted to the lattice constants, cohesive energy, vacancy formation energy, elastic constants and is able to reproduce the experimental data quite well. The structure stability of real HCP, BCC and simple cubic is discussed, the formation energy of divacancy in the base plane and in different planes are also calculated, and the divacancy is found to be not bound.