Diffusion properties of tungsten from atomistic simulations with ab initio potentials
Autor(a) principal: | |
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Data de Publicação: | 2001 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFBA |
Texto Completo: | http://www.repositorio.ufba.br/ri/handle/ri/7746 |
Resumo: | Texto completo: acesso restrito. p. 191–197 |
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Mundim, Kleber CarlosMalbouisson, L. A. C.Dorfman, SimonFuks, D.Humbeeck, J. VanLiubich, VladMundim, Kleber CarlosMalbouisson, L. A. C.Dorfman, SimonFuks, D.Humbeeck, J. VanLiubich, Vlad2013-01-04T12:56:51Z20010166-1280http://www.repositorio.ufba.br/ri/handle/ri/7746v. 539, n. 1-3Texto completo: acesso restrito. p. 191–197The 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.Submitted by Suelen Reis (suelen_suzane@hotmail.com) on 2013-01-04T12:56:51Z No. of bitstreams: 1 Mundim.pdf: 147425 bytes, checksum: c0c22510f9564746be7c346fb2c3e964 (MD5)Made available in DSpace on 2013-01-04T12:56:51Z (GMT). No. of bitstreams: 1 Mundim.pdf: 147425 bytes, checksum: c0c22510f9564746be7c346fb2c3e964 (MD5) Previous issue date: 2001http://dx.doi.org/10.1016/S0166-1280(00)00788-0reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBADiffusionTungstenVacancyInteratomic potentialsNon-empirical calculationsDiffusion properties of tungsten from atomistic simulations with ab initio potentialsJournal of Molecular Structure: THEOCHEMinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01enginfo:eu-repo/semantics/openAccessLICENSElicense.txtlicense.txttext/plain1762https://repositorio.ufba.br/bitstream/ri/7746/2/license.txt1b89a9a0548218172d7c829f87a0eab9MD52ORIGINALMundim.pdfMundim.pdfapplication/pdf147425https://repositorio.ufba.br/bitstream/ri/7746/1/Mundim.pdfc0c22510f9564746be7c346fb2c3e964MD51TEXTMundim.pdf.txtMundim.pdf.txtExtracted texttext/plain24311https://repositorio.ufba.br/bitstream/ri/7746/3/Mundim.pdf.txt8865992f4a9b559002211e3ae91519c7MD53ri/77462022-07-05 14:03:46.106oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:03:46Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false |
dc.title.pt_BR.fl_str_mv |
Diffusion properties of tungsten from atomistic simulations with ab initio potentials |
dc.title.alternative.pt_BR.fl_str_mv |
Journal of Molecular Structure: THEOCHEM |
title |
Diffusion properties of tungsten from atomistic simulations with ab initio potentials |
spellingShingle |
Diffusion properties of tungsten from atomistic simulations with ab initio potentials Mundim, Kleber Carlos Diffusion Tungsten Vacancy Interatomic potentials Non-empirical calculations |
title_short |
Diffusion properties of tungsten from atomistic simulations with ab initio potentials |
title_full |
Diffusion properties of tungsten from atomistic simulations with ab initio potentials |
title_fullStr |
Diffusion properties of tungsten from atomistic simulations with ab initio potentials |
title_full_unstemmed |
Diffusion properties of tungsten from atomistic simulations with ab initio potentials |
title_sort |
Diffusion properties of tungsten from atomistic simulations with ab initio potentials |
author |
Mundim, Kleber Carlos |
author_facet |
Mundim, Kleber Carlos Malbouisson, L. A. C. Dorfman, Simon Fuks, D. Humbeeck, J. Van Liubich, Vlad |
author_role |
author |
author2 |
Malbouisson, L. A. C. Dorfman, Simon Fuks, D. Humbeeck, J. Van Liubich, Vlad |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
Mundim, Kleber Carlos Malbouisson, L. A. C. Dorfman, Simon Fuks, D. Humbeeck, J. Van Liubich, Vlad Mundim, Kleber Carlos Malbouisson, L. A. C. Dorfman, Simon Fuks, D. Humbeeck, J. Van Liubich, Vlad |
dc.subject.por.fl_str_mv |
Diffusion Tungsten Vacancy Interatomic potentials Non-empirical calculations |
topic |
Diffusion Tungsten Vacancy Interatomic potentials Non-empirical calculations |
description |
Texto completo: acesso restrito. p. 191–197 |
publishDate |
2001 |
dc.date.issued.fl_str_mv |
2001 |
dc.date.accessioned.fl_str_mv |
2013-01-04T12:56:51Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://www.repositorio.ufba.br/ri/handle/ri/7746 |
dc.identifier.issn.none.fl_str_mv |
0166-1280 |
dc.identifier.number.pt_BR.fl_str_mv |
v. 539, n. 1-3 |
identifier_str_mv |
0166-1280 v. 539, n. 1-3 |
url |
http://www.repositorio.ufba.br/ri/handle/ri/7746 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.pt_BR.fl_str_mv |
http://dx.doi.org/10.1016/S0166-1280(00)00788-0 |
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reponame:Repositório Institucional da UFBA instname:Universidade Federal da Bahia (UFBA) instacron:UFBA |
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Universidade Federal da Bahia (UFBA) |
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UFBA |
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UFBA |
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Repositório Institucional da UFBA |
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Repositório Institucional da UFBA |
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