A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations

A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations

Abstract All grain boundaries are not equal in their predisposition for fracture due to the complex coupling between lattice geometry, interfacial structure, and mechanical properties. The ability to understand these relationships is crucial to engineer materials resilient to grain boundary fracture...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Rémi Dingreville, Doruk Aksoy, Douglas E. Spearot
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2017
Materias:
Medicine
R
Science
Q
Acceso en línea:https://doaj.org/article/94137e23eb44427084c94d1d91ad0720
Etiquetas: Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
id oai:doaj.org-article:94137e23eb44427084c94d1d91ad0720
record_format dspace
spelling oai:doaj.org-article:94137e23eb44427084c94d1d91ad07202021-12-02T15:05:12ZA primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations10.1038/s41598-017-08637-z2045-2322https://doaj.org/article/94137e23eb44427084c94d1d91ad07202017-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-08637-zhttps://doaj.org/toc/2045-2322Abstract All grain boundaries are not equal in their predisposition for fracture due to the complex coupling between lattice geometry, interfacial structure, and mechanical properties. The ability to understand these relationships is crucial to engineer materials resilient to grain boundary fracture. Here, a methodology is presented to isolate the role of grain boundary structure on interfacial fracture properties, such as the tensile strength and work of separation, using atomistic simulations. Instead of constructing sets of grain boundary models within the misorientation/structure space by simply varying the misorientation angle around a fixed misorientation axis, the proposed method creates sets of grain boundary models by means of isocurves associated with important fracture-related properties of the adjoining lattices. Such properties may include anisotropic elastic moduli, the Schmid factor for primary slip, and the propensity for simultaneous slip on multiple slip systems. This approach eliminates the effect of lattice properties from the comparative analysis of interfacial fracture properties and thus enables the identification of structure-property relationships for grain boundaries. As an example, this methodology is implemented to study crack propagation along Ni grain boundaries. Segregated H is used as a means to emphasize differences in the selected grain boundary structures while keeping lattice properties fixed.Rémi DingrevilleDoruk AksoyDouglas E. SpearotNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-12 (2017)
institution DOAJ
collection DOAJ
language EN
topic Medicine
R
Science
Q
spellingShingle Medicine
R
Science
Q
Rémi Dingreville
Doruk Aksoy
Douglas E. Spearot
A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations
description Abstract All grain boundaries are not equal in their predisposition for fracture due to the complex coupling between lattice geometry, interfacial structure, and mechanical properties. The ability to understand these relationships is crucial to engineer materials resilient to grain boundary fracture. Here, a methodology is presented to isolate the role of grain boundary structure on interfacial fracture properties, such as the tensile strength and work of separation, using atomistic simulations. Instead of constructing sets of grain boundary models within the misorientation/structure space by simply varying the misorientation angle around a fixed misorientation axis, the proposed method creates sets of grain boundary models by means of isocurves associated with important fracture-related properties of the adjoining lattices. Such properties may include anisotropic elastic moduli, the Schmid factor for primary slip, and the propensity for simultaneous slip on multiple slip systems. This approach eliminates the effect of lattice properties from the comparative analysis of interfacial fracture properties and thus enables the identification of structure-property relationships for grain boundaries. As an example, this methodology is implemented to study crack propagation along Ni grain boundaries. Segregated H is used as a means to emphasize differences in the selected grain boundary structures while keeping lattice properties fixed.
format article
author Rémi Dingreville
Doruk Aksoy
Douglas E. Spearot
author_facet Rémi Dingreville
Doruk Aksoy
Douglas E. Spearot
author_sort Rémi Dingreville
title A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations
title_short A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations
title_full A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations
title_fullStr A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations
title_full_unstemmed A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations
title_sort primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations
publisher Nature Portfolio
publishDate 2017
url https://doaj.org/article/94137e23eb44427084c94d1d91ad0720
work_keys_str_mv AT remidingreville aprimeronselectinggrainboundarysetsforcomparisonofinterfacialfracturepropertiesinmoleculardynamicssimulations
AT dorukaksoy aprimeronselectinggrainboundarysetsforcomparisonofinterfacialfracturepropertiesinmoleculardynamicssimulations
AT douglasespearot aprimeronselectinggrainboundarysetsforcomparisonofinterfacialfracturepropertiesinmoleculardynamicssimulations
AT remidingreville primeronselectinggrainboundarysetsforcomparisonofinterfacialfracturepropertiesinmoleculardynamicssimulations
AT dorukaksoy primeronselectinggrainboundarysetsforcomparisonofinterfacialfracturepropertiesinmoleculardynamicssimulations
AT douglasespearot primeronselectinggrainboundarysetsforcomparisonofinterfacialfracturepropertiesinmoleculardynamicssimulations
_version_ 1718388906712367104

Ejemplares similares