Many-body atomistic model potential for intermetallic compounds and alloys and its application to NiAl

Physical Review B - Condensed Matter and Materials Physics

Volumn 54, Issue 1, 1996, Pages 178-183

  Mei, J ^a   Cooper, Bernard R ^a   Lim, S ^a  

^a WEST VIRGINIA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0009794852     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.54.178     Document Type: Article

References (15)

1. The development of most empirical atomistic potential models (such as pseudopotential and three-body potential models) is more or less based on physical intuition. The empirical tight-binding model forms a good example of the model Hamiltonian method. The effective-medium theory [J. K. Norskov, Phys. Rev. B 26, 2875 (1982)], the embedded-atom method [M. S. Daw and M. I. Baskes, Phys. Rev. Lett. 50, 1285 (1983)] in which the energy form has been derived from density-function theory, and the Finnis-Sinclair-type many-body potentials [M. W. Finnis and J. E. Sinclair, Philos. Mag. A 50, 45 (1984)] serve as examples of approximations from first-principles theory. F. Ercolessi and J. B. Adams [in Materials Theory and Modelling, edited by J. Broughton, P. D. Bristowe, and J. M. Newsam, MRS Symposia Proceedings No. 291 (Materials Research Society, Pittsburgh, 1993), p. 31] have proposed a scheme for constructing an EAM-like potential by using first-principles data obtained from tight-binding molecular-dynamics simulation subject to a second term containing constraints to satisfy certain physical quantities supplied either from first-principles calculation, or more likely from experimental data.
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