Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM)
Autor(a) principal: | |
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Data de Publicação: | 2017 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Latin American journal of solids and structures (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1679-78252017001102046 |
Resumo: | Abstract This work presents a detailed description of the formulation and implementation of the Atomistic Finite Element Method AFEM, exemplified in the analysis of one- and two-dimensional atomic domains governed by the Lennard Jones interatomic potential. The methodology to synthesize element stiffness matrices and load vectors, the potential energy modification of the atomistic finite elements (AFE) to account for boundary edge effects, the inclusion of boundary conditions is carefully described. The conceptual relation between the cut-off radius of interatomic potentials and the number of nodes in the AFE is addressed and exemplified for the 1D case. For the 1D case elements with 3, 5 and 7 nodes were addressed. The AFEM has been used to describe the mechanical behavior of one-dimensional atomic arrays as well as two-dimensional lattices of atoms. The examples also included the analysis of pristine domains, as well as domains with missing atoms, defects, or vacancies. Results are compared with classical molecular dynamic simulations (MD) performed using a commercial package. The results have been very encouraging in terms of accuracy and in the computational effort necessary to execute both methodologies, AFEM and MD. The methodology can be expanded to model any domain described by an interatomic energy potential. |
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Latin American journal of solids and structures (Online) |
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Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM)AFEMInteratomic potentialsLennard Jones potentialmolecular dynamicsAbstract This work presents a detailed description of the formulation and implementation of the Atomistic Finite Element Method AFEM, exemplified in the analysis of one- and two-dimensional atomic domains governed by the Lennard Jones interatomic potential. The methodology to synthesize element stiffness matrices and load vectors, the potential energy modification of the atomistic finite elements (AFE) to account for boundary edge effects, the inclusion of boundary conditions is carefully described. The conceptual relation between the cut-off radius of interatomic potentials and the number of nodes in the AFE is addressed and exemplified for the 1D case. For the 1D case elements with 3, 5 and 7 nodes were addressed. The AFEM has been used to describe the mechanical behavior of one-dimensional atomic arrays as well as two-dimensional lattices of atoms. The examples also included the analysis of pristine domains, as well as domains with missing atoms, defects, or vacancies. Results are compared with classical molecular dynamic simulations (MD) performed using a commercial package. The results have been very encouraging in terms of accuracy and in the computational effort necessary to execute both methodologies, AFEM and MD. The methodology can be expanded to model any domain described by an interatomic energy potential.Associação Brasileira de Ciências Mecânicas2017-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S1679-78252017001102046Latin American Journal of Solids and Structures v.14 n.11 2017reponame:Latin American journal of solids and structures (Online)instname:Associação Brasileira de Engenharia e Ciências Mecânicas (ABCM)instacron:ABCM10.1590/1679-78254050info:eu-repo/semantics/openAccessDamasceno,D.A.Mesquita,E.Rajapakse,R.N.K.D.eng2017-12-18T00:00:00Zoai:scielo:S1679-78252017001102046Revistahttp://www.scielo.br/scielo.php?script=sci_serial&pid=1679-7825&lng=pt&nrm=isohttps://old.scielo.br/oai/scielo-oai.phpabcm@abcm.org.br||maralves@usp.br1679-78251679-7817opendoar:2017-12-18T00:00Latin American journal of solids and structures (Online) - Associação Brasileira de Engenharia e Ciências Mecânicas (ABCM)false |
dc.title.none.fl_str_mv |
Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM) |
title |
Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM) |
spellingShingle |
Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM) Damasceno,D.A. AFEM Interatomic potentials Lennard Jones potential molecular dynamics |
title_short |
Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM) |
title_full |
Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM) |
title_fullStr |
Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM) |
title_full_unstemmed |
Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM) |
title_sort |
Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM) |
author |
Damasceno,D.A. |
author_facet |
Damasceno,D.A. Mesquita,E. Rajapakse,R.N.K.D. |
author_role |
author |
author2 |
Mesquita,E. Rajapakse,R.N.K.D. |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Damasceno,D.A. Mesquita,E. Rajapakse,R.N.K.D. |
dc.subject.por.fl_str_mv |
AFEM Interatomic potentials Lennard Jones potential molecular dynamics |
topic |
AFEM Interatomic potentials Lennard Jones potential molecular dynamics |
description |
Abstract This work presents a detailed description of the formulation and implementation of the Atomistic Finite Element Method AFEM, exemplified in the analysis of one- and two-dimensional atomic domains governed by the Lennard Jones interatomic potential. The methodology to synthesize element stiffness matrices and load vectors, the potential energy modification of the atomistic finite elements (AFE) to account for boundary edge effects, the inclusion of boundary conditions is carefully described. The conceptual relation between the cut-off radius of interatomic potentials and the number of nodes in the AFE is addressed and exemplified for the 1D case. For the 1D case elements with 3, 5 and 7 nodes were addressed. The AFEM has been used to describe the mechanical behavior of one-dimensional atomic arrays as well as two-dimensional lattices of atoms. The examples also included the analysis of pristine domains, as well as domains with missing atoms, defects, or vacancies. Results are compared with classical molecular dynamic simulations (MD) performed using a commercial package. The results have been very encouraging in terms of accuracy and in the computational effort necessary to execute both methodologies, AFEM and MD. The methodology can be expanded to model any domain described by an interatomic energy potential. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-01-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1679-78252017001102046 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1679-78252017001102046 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/1679-78254050 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Associação Brasileira de Ciências Mecânicas |
publisher.none.fl_str_mv |
Associação Brasileira de Ciências Mecânicas |
dc.source.none.fl_str_mv |
Latin American Journal of Solids and Structures v.14 n.11 2017 reponame:Latin American journal of solids and structures (Online) instname:Associação Brasileira de Engenharia e Ciências Mecânicas (ABCM) instacron:ABCM |
instname_str |
Associação Brasileira de Engenharia e Ciências Mecânicas (ABCM) |
instacron_str |
ABCM |
institution |
ABCM |
reponame_str |
Latin American journal of solids and structures (Online) |
collection |
Latin American journal of solids and structures (Online) |
repository.name.fl_str_mv |
Latin American journal of solids and structures (Online) - Associação Brasileira de Engenharia e Ciências Mecânicas (ABCM) |
repository.mail.fl_str_mv |
abcm@abcm.org.br||maralves@usp.br |
_version_ |
1754302889246851072 |