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https://repositorio.ufba.br/handle/ri/7746
metadata.dc.type: | Artigo de Periódico |
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 |
metadata.dc.creator: | Mundim, Kleber Carlos Malbouisson, L. A. C. Dorfman, Simon Fuks, D. Humbeeck, J. Van Liubich, Vlad |
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. |
Keywords: | Diffusion Tungsten Vacancy Interatomic potentials Non-empirical calculations |
URI: | http://www.repositorio.ufba.br/ri/handle/ri/7746 |
Issue Date: | 2001 |
Appears in Collections: | Artigo Publicado em Periódico (FIS) |
Files in This Item:
File | Description | Size | Format | |
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Mundim.pdf Restricted Access | 143,97 kB | Adobe PDF | View/Open Request a copy |
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