Diffusion properties of tungsten from atomistic simulations with ab initio potentials

Detalhes bibliográficos
Autor(a) principal: Mundim, Kleber Carlos
Data de Publicação: 2001
Outros Autores: Malbouisson, L. A. C., Dorfman, Simon, Fuks, D., Humbeeck, J. Van, Liubich, Vlad
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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spelling 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
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
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