Site dependence of surface dislocation nucleation in ceramic nanoparticles

Abstract The extremely elevated strength of nanoceramics under compression arises from the necessity to nucleate highly energetic dislocations from the surface, in samples that are too small to contain pre-existing defects. Here, we investigate the site dependence of surface dislocation nucleation i...

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Autores principales:	Jonathan Amodeo, Emile Maras, David Rodney
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/8faacc99bd894b598a3065ada5f76687
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spelling	oai:doaj.org-article:8faacc99bd894b598a3065ada5f766872021-12-02T14:29:02ZSite dependence of surface dislocation nucleation in ceramic nanoparticles10.1038/s41524-021-00530-82057-3960https://doaj.org/article/8faacc99bd894b598a3065ada5f766872021-05-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00530-8https://doaj.org/toc/2057-3960Abstract The extremely elevated strength of nanoceramics under compression arises from the necessity to nucleate highly energetic dislocations from the surface, in samples that are too small to contain pre-existing defects. Here, we investigate the site dependence of surface dislocation nucleation in MgO nanocubes using a combination of molecular dynamics simulations, nudged-elastic-band method calculations and rate theory predictions. Using an original simulation setup, we obtain a complete mapping of the potential dislocation nucleation sites on the surface of the nanoparticle and find that, already at intermediate temperature, not only nanoparticle corners are favorable nucleation sites, but also the edges and even regions on the side surfaces, while other locations are intrinsically unfavorable. Results are discussed in the context of recent in situ TEM experiments, sheding new lights on the deformation mechanisms happening during ceramic nanopowder compaction and sintering processes.Jonathan AmodeoEmile MarasDavid RodneyNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Jonathan Amodeo Emile Maras David Rodney Site dependence of surface dislocation nucleation in ceramic nanoparticles
description	Abstract The extremely elevated strength of nanoceramics under compression arises from the necessity to nucleate highly energetic dislocations from the surface, in samples that are too small to contain pre-existing defects. Here, we investigate the site dependence of surface dislocation nucleation in MgO nanocubes using a combination of molecular dynamics simulations, nudged-elastic-band method calculations and rate theory predictions. Using an original simulation setup, we obtain a complete mapping of the potential dislocation nucleation sites on the surface of the nanoparticle and find that, already at intermediate temperature, not only nanoparticle corners are favorable nucleation sites, but also the edges and even regions on the side surfaces, while other locations are intrinsically unfavorable. Results are discussed in the context of recent in situ TEM experiments, sheding new lights on the deformation mechanisms happening during ceramic nanopowder compaction and sintering processes.
format	article
author	Jonathan Amodeo Emile Maras David Rodney
author_facet	Jonathan Amodeo Emile Maras David Rodney
author_sort	Jonathan Amodeo
title	Site dependence of surface dislocation nucleation in ceramic nanoparticles
title_short	Site dependence of surface dislocation nucleation in ceramic nanoparticles
title_full	Site dependence of surface dislocation nucleation in ceramic nanoparticles
title_fullStr	Site dependence of surface dislocation nucleation in ceramic nanoparticles
title_full_unstemmed	Site dependence of surface dislocation nucleation in ceramic nanoparticles
title_sort	site dependence of surface dislocation nucleation in ceramic nanoparticles
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/8faacc99bd894b598a3065ada5f76687
work_keys_str_mv	AT jonathanamodeo sitedependenceofsurfacedislocationnucleationinceramicnanoparticles AT emilemaras sitedependenceofsurfacedislocationnucleationinceramicnanoparticles AT davidrodney sitedependenceofsurfacedislocationnucleationinceramicnanoparticles
_version_	1718391265427456000

Site dependence of surface dislocation nucleation in ceramic nanoparticles

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