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Please use this identifier to cite or link to this item: http://repositorio.ufba.br/ri/handle/ri/7746

Title: Diffusion properties of tungsten from atomistic simulations with ab initio potentials
Other Titles: Journal of Molecular Structure: THEOCHEM
Authors: Mundim, Kleber Carlos
Malbouisson, L. A. C.
Dorfman, Simon
Fuks, D.
Humbeeck, J. Van
Liubich, Vlad
Keywords: Diffusion;Tungsten;Vacancy;Interatomic potentials;Non-empirical calculations
Issue Date: 2001
Abstract: The results of atomistic simulations of migration and formation energies of mono- and di-vacancies in bulk tungsten are presented in our paper. The interatomic potential for tungsten was extracted with the recursive procedure from ab initio calculations of the cohesive energy. A stochastic molecular dynamics using a generalized simulated annealing procedure was employed in the simulations. Calculated values of mono- and di-vacancies energy parameters are in a good agreement with experimental data and with the results of other calculations.
Description: Texto completo: acesso restrito. p. 191–197
URI: http://www.repositorio.ufba.br/ri/handle/ri/7746
ISSN: 0166-1280
Appears in Collections:Artigos Publicados em Periódicos (FIS)

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