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https://repositorio.ufba.br/handle/ri/7746
metadata.dc.type: | Artigo de Periódico |
Título : | Diffusion properties of tungsten from atomistic simulations with ab initio potentials |
Otros títulos : | Journal of Molecular Structure: THEOCHEM |
Autor : | 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 |
Resumen : | 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. |
Palabras clave : | Diffusion Tungsten Vacancy Interatomic potentials Non-empirical calculations |
URI : | http://www.repositorio.ufba.br/ri/handle/ri/7746 |
Fecha de publicación : | 2001 |
Aparece en las colecciones: | Artigo Publicado em Periódico (FIS) |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
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Mundim.pdf Restricted Access | 143,97 kB | Adobe PDF | Visualizar/Abrir Request a copy |
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