Simple analytic embedded atom potentials for HCP metals

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	Simple analytic embedded atom potentials for HCP metals
	Y. F. Ouyang; B. W. Zhang; S. Z. Liao; Z. P. Jin
	1999
发表期刊	Transactions of Nonferrous Metals Society of China
ISSN	1003-6326
卷号	9 期号:3 页码:586-592
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 anti in different planes are also calculated, and the divacancy is found to be not bound.
部门归属	guangxi univ, dept phys, nanning 530004, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. hunan univ, dept phys, changsha 410082, peoples r china. hunan educ inst, dept phys, changsha 410012, peoples r china. cent s univ technol, dept mat sci & engn, changsha 410083, peoples r china.
关键词	Embedded Atom Method Vacancies Formation Energy Structural Stability Method Model Binary-alloys Bcc Metals Fcc Cr
URL	查看原文
WOS记录号	WOS:000082850400030
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/37462
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. F. Ouyang,B. W. Zhang,S. Z. Liao,et al. Simple analytic embedded atom potentials for HCP metals[J]. Transactions of Nonferrous Metals Society of China,1999,9(3):586-592.
APA	Y. F. Ouyang,B. W. Zhang,S. Z. Liao,&Z. P. Jin.(1999).Simple analytic embedded atom potentials for HCP metals.Transactions of Nonferrous Metals Society of China,9(3),586-592.
MLA	Y. F. Ouyang,et al."Simple analytic embedded atom potentials for HCP metals".Transactions of Nonferrous Metals Society of China 9.3(1999):586-592.