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	Long-range empirical potential model: extension to hexagonal close-packed metals
	Dai, Y. ; Li, J. H. ; Liu, B. X.
	2010-10-12 ; 2010-10-12
关键词	EMBEDDED-ATOM POTENTIALS BCC TRANSITION-METALS AUGMENTED-WAVE METHOD HCP METALS DEFECT PROPERTIES SELF-DIFFUSION POINT-DEFECTS ZIRCONIUM SURFACES MAGNESIUM Physics, Condensed Matter
中文摘要	An n-body potential is developed and satisfactorily applied to hcp metals, Co, Hf, Mg, Re, Ti, and Zr, in the form of long-range empirical potential. The potential can well reproduce the lattice constants, c/a ratios, cohesive energies, and the bulk modulus for their stable structures (hcp) and metastable structures (bcc or fcc). Meanwhile, the potential can correctly predict the order of structural stability and distinguish the energy differences between their stable hcp structure and other structures. The energies and forces derived by the potential can smoothly go to zero at cutoff radius, thus completely avoiding the unphysical behaviors in the simulations. The developed potential is applied to study the vacancy, surface fault, stacking fault and self-interstitial atom in the hcp metals. The calculated formation energies of vacancy and divacancy and activation energies of self-diffusion by vacancies are in good agreement with the values in experiments and in other works. The calculated surface energies and stacking fault energies are also consistent with the experimental data and those obtained in other theoretical works. The calculated formation energies generally agree with the results in other works, although the stable configurations of self-interstitial atoms predicted in this work somewhat contrast with those predicted by other methods. The proposed potential is shown to be relevant for describing the interaction of bcc, fcc and hcp metal systems, bringing great convenience for researchers in constructing potentials for metal systems constituted by any combination of bcc, fcc and hcp metals.
语种	英语 ; 英语
出版者	IOP PUBLISHING LTD ; BRISTOL ; DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/78274]
专题	清华大学
推荐引用方式 GB/T 7714	Dai, Y.,Li, J. H.,Liu, B. X.. Long-range empirical potential model: extension to hexagonal close-packed metals[J],2010, 2010.
APA	Dai, Y.,Li, J. H.,&Liu, B. X..(2010).Long-range empirical potential model: extension to hexagonal close-packed metals..
MLA	Dai, Y.,et al."Long-range empirical potential model: extension to hexagonal close-packed metals".(2010).

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