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铁道科学与工程学报

JOURNAL OF RAILWAY SCIENCE AND ENGINEERING

Vol. 9    No. 3    September 1999

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Simple analytic embedded atom potentials for HCP metals
Ouyang Yifang(欧阳义芳)1  Zhang Bangwei(张邦维)2,3  Liao Shuzhi(廖树帜)4  Jin Zhanpeng(金展鹏)5

1. Department ofPhysics, Guangxi University, Nanning530004, P. R. China;
2.International Centre for Materials Physics, The Chinese Academy of Sciences,Shengyang110015, P. R. China;
3. Department ofPhysics, Hunan University, Changsha 410082, P. R. China;
4. Department ofPhysics, Hunan Educational Institute, Changsha 410012, P. R. China;
5. Department of Materials Science and Engineering,Central South University of Technology, Changsha 410083, P. R. China

Abstract: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 idealc/aratios. 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.

 

Key words: embedded atom method; vacancies formation; energy; structural stability

ISSN 1672-7029
CN 43-1423/U

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