$Atomistic configurational forces in crystalline fracture$
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Atomistic configurational forces in crystalline fracture

Configurational atomistic forces contribute to the configurational mechanics (i.e. non-equilibrium) problem that determines the release of total potential energy of an atomistic system upon variation of the atomistic positions relative to the initial atomic configuration. These forces drive energeti...

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Autores principales:	S. Elmira Birang O, Harold S. Park, Ana-Suncana Smith, Paul Steinmann
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	Atomistic configurational mechanics Configurational forces Many-body potentials Fracture mechanics Mechanics of engineering. Applied mechanics TA349-359 Technology T
Acceso en línea:	https://doaj.org/article/94c36e94f50b4a2c906ff9fe59165f40
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id	oai:doaj.org-article:94c36e94f50b4a2c906ff9fe59165f40
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spelling	oai:doaj.org-article:94c36e94f50b4a2c906ff9fe59165f402021-11-18T04:52:04ZAtomistic configurational forces in crystalline fracture2666-359710.1016/j.finmec.2021.100044https://doaj.org/article/94c36e94f50b4a2c906ff9fe59165f402021-10-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S2666359721000354https://doaj.org/toc/2666-3597Configurational atomistic forces contribute to the configurational mechanics (i.e. non-equilibrium) problem that determines the release of total potential energy of an atomistic system upon variation of the atomistic positions relative to the initial atomic configuration. These forces drive energetically favorable irreversible re-organizations of the material body, and thus characterize the tendency of crystalline defects to propagate. In this work, we provide new expressions for the atomistic configurational forces for two realistic interatomic potentials, i.e. the embedded atom potential (EAM) for metals, and second generation reactive bond order (REBO-II) potential for hydrocarbons. We present a range of numerical examples involving quasistatic fracture for both FCC metals and mono and bi-layer graphene at zero Kelvin that demonstrate the ability to predict defect nucleation and evolution using the proposed atomistic configurational mechanics approach. Furthermore, we provide the contributions for each potential including two-body stretching, three-body mixed-mode stretching-bending, and four-body mixed-mode stretching-bending-twisting terms that make towards defect nucleation and propagation.S. Elmira Birang OHarold S. ParkAna-Suncana SmithPaul SteinmannElsevierarticleAtomistic configurational mechanicsConfigurational forcesMany-body potentialsFracture mechanicsMechanics of engineering. Applied mechanicsTA349-359TechnologyTENForces in Mechanics, Vol 4, Iss , Pp 100044- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Atomistic configurational mechanics Configurational forces Many-body potentials Fracture mechanics Mechanics of engineering. Applied mechanics TA349-359 Technology T
spellingShingle	Atomistic configurational mechanics Configurational forces Many-body potentials Fracture mechanics Mechanics of engineering. Applied mechanics TA349-359 Technology T S. Elmira Birang O Harold S. Park Ana-Suncana Smith Paul Steinmann Atomistic configurational forces in crystalline fracture
description	Configurational atomistic forces contribute to the configurational mechanics (i.e. non-equilibrium) problem that determines the release of total potential energy of an atomistic system upon variation of the atomistic positions relative to the initial atomic configuration. These forces drive energetically favorable irreversible re-organizations of the material body, and thus characterize the tendency of crystalline defects to propagate. In this work, we provide new expressions for the atomistic configurational forces for two realistic interatomic potentials, i.e. the embedded atom potential (EAM) for metals, and second generation reactive bond order (REBO-II) potential for hydrocarbons. We present a range of numerical examples involving quasistatic fracture for both FCC metals and mono and bi-layer graphene at zero Kelvin that demonstrate the ability to predict defect nucleation and evolution using the proposed atomistic configurational mechanics approach. Furthermore, we provide the contributions for each potential including two-body stretching, three-body mixed-mode stretching-bending, and four-body mixed-mode stretching-bending-twisting terms that make towards defect nucleation and propagation.
format	article
author	S. Elmira Birang O Harold S. Park Ana-Suncana Smith Paul Steinmann
author_facet	S. Elmira Birang O Harold S. Park Ana-Suncana Smith Paul Steinmann
author_sort	S. Elmira Birang O
title	Atomistic configurational forces in crystalline fracture
title_short	Atomistic configurational forces in crystalline fracture
title_full	Atomistic configurational forces in crystalline fracture
title_fullStr	Atomistic configurational forces in crystalline fracture
title_full_unstemmed	Atomistic configurational forces in crystalline fracture
title_sort	atomistic configurational forces in crystalline fracture
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/94c36e94f50b4a2c906ff9fe59165f40
work_keys_str_mv	AT selmirabirango atomisticconfigurationalforcesincrystallinefracture AT haroldspark atomisticconfigurationalforcesincrystallinefracture AT anasuncanasmith atomisticconfigurationalforcesincrystallinefracture AT paulsteinmann atomisticconfigurationalforcesincrystallinefracture
_version_	1718424992759152640

Atomistic configurational forces in crystalline fracture

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