Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis

Abstract Understanding the effect of dislocations on the mass transport in ionic ceramics is important for understanding the behavior of these materials in a variety of contexts. In particular, the dissociated nature of vacancies at screw dislocations, or more generally, at a wide range of low-angle...

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Autores principales:	Xiang-Yang Liu, Enrique Martinez, Blas P. Uberuaga
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2019
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/0715f234ab8b49cd837efa3b8b74b8c5
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spelling	oai:doaj.org-article:0715f234ab8b49cd837efa3b8b74b8c52021-12-02T15:08:30ZDissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis10.1038/s41598-019-42926-z2045-2322https://doaj.org/article/0715f234ab8b49cd837efa3b8b74b8c52019-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-019-42926-zhttps://doaj.org/toc/2045-2322Abstract Understanding the effect of dislocations on the mass transport in ionic ceramics is important for understanding the behavior of these materials in a variety of contexts. In particular, the dissociated nature of vacancies at screw dislocations, or more generally, at a wide range of low-angle twist grain-boundaries, has ramifications for the mechanism of defect migration and thus mass transport at these microstructural features. In this paper, a systematic study of the dissociated vacancies at screw dislocations in MgO is carried out. The important role of stress migration in the atomistic modeling study is identified. Another aspect of the current work is a rigorous treatment of the linear elasticity model. As a result, good agreement between the atomistic modeling results and the linear elasticity model is obtained. Furthermore, we demonstrate that the proposed vacancy dissociation mechanism can also be extended to more complicated ionic ceramics such as UO2, highlighting the generality of the mechanism.Xiang-Yang LiuEnrique MartinezBlas P. UberuagaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 9, Iss 1, Pp 1-9 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Xiang-Yang Liu Enrique Martinez Blas P. Uberuaga Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis
description	Abstract Understanding the effect of dislocations on the mass transport in ionic ceramics is important for understanding the behavior of these materials in a variety of contexts. In particular, the dissociated nature of vacancies at screw dislocations, or more generally, at a wide range of low-angle twist grain-boundaries, has ramifications for the mechanism of defect migration and thus mass transport at these microstructural features. In this paper, a systematic study of the dissociated vacancies at screw dislocations in MgO is carried out. The important role of stress migration in the atomistic modeling study is identified. Another aspect of the current work is a rigorous treatment of the linear elasticity model. As a result, good agreement between the atomistic modeling results and the linear elasticity model is obtained. Furthermore, we demonstrate that the proposed vacancy dissociation mechanism can also be extended to more complicated ionic ceramics such as UO2, highlighting the generality of the mechanism.
format	article
author	Xiang-Yang Liu Enrique Martinez Blas P. Uberuaga
author_facet	Xiang-Yang Liu Enrique Martinez Blas P. Uberuaga
author_sort	Xiang-Yang Liu
title	Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis
title_short	Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis
title_full	Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis
title_fullStr	Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis
title_full_unstemmed	Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis
title_sort	dissociated vacancies and screw dislocations in mgo and uo2: atomistic modeling and linear elasticity analysis
publisher	Nature Portfolio
publishDate	2019
url	https://doaj.org/article/0715f234ab8b49cd837efa3b8b74b8c5
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Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis

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