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

doi:10.1038/s41598-019-42926-z

Title: 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 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.

Authors:

^[1];

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Publication Date:: 2019-04-24

Research Org.:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE Laboratory Directed Research and Development (LDRD) Program

OSTI Identifier:: 1511623

Report Number(s):: LA-UR-18-31444
Journal ID: ISSN 2045-2322

Grant/Contract Number:: 89233218CNA000001

Resource Type:: Accepted Manuscript

Journal Name:: Scientific Reports

Additional Journal Information:: Journal Volume: 9; Journal Issue: 1; Journal ID: ISSN 2045-2322

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 42 ENGINEERING

Citation Formats


                    Liu, Xiang -Yang, Martinez, Enrique, and Uberuaga, Blas P. Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis.  United States: N. p., 2019. 
        Web.  doi:10.1038/s41598-019-42926-z.

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                    Liu, Xiang -Yang, Martinez, Enrique, & Uberuaga, Blas P. Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis.  United States.  doi:10.1038/s41598-019-42926-z.

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                    Liu, Xiang -Yang, Martinez, Enrique, and Uberuaga, Blas P. Wed .  
        "Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis".  United States.  doi:10.1038/s41598-019-42926-z.  https://www.osti.gov/servlets/purl/1511623.

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@article{osti_1511623,

  title        = {Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis},

  author       = {Liu, Xiang -Yang and Martinez, Enrique and Uberuaga, Blas P.},

  abstractNote = {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.},

  doi          = {10.1038/s41598-019-42926-z},

  journal      = {Scientific Reports},

  number       = 1,

  volume       = 9,

  place        = {United States},

  year         = {2019},

  month        = {4}

}

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

Abstract

Citation Formats

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Dislocation Core Energies and Core Fields from First Principles journal, February 2009

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First-principles density functional theory study of generalized stacking faults in TiN and MgO journal, November 2013

Atomistic simulations of ½〈1 1 0〉 screw dislocation core in magnesium oxide journal, June 2015

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Termination chemistry-driven dislocation structure at SrTiO3/MgO heterointerfaces journal, September 2014

Structure and Mobility of Dissociated Vacancies at Twist Grain Boundaries and Screw Dislocations in Ionic Rocksalt Compounds journal, March 2018

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Understanding thermally-activated glide of 1 / 2 〈 110 〉 { 110 } screw dislocations in UO2 – A molecular dynamics analysis journal, November 2018

Dynamic dislocation behavior in ``pure'' magnesium oxide single crystals journal, March 1974

Dislocations Accelerate Oxygen Ion Diffusion in La 0.8 Sr 0.2 MnO 3 Epitaxial Thin Films journal, September 2017

Periodic image effects in dislocation modelling journal, January 2003

Core structure and Peierls stress of edge and screw dislocations in TiN: A density functional theory study journal, August 2014

Polarizing Oxygen Vacancies in Insulating Metal Oxides under a High Electric Field journal, September 2017

Plastic deformation in nonstoichiometric UO2 + x single crystals—II. Deformation at high temperatures journal, April 1988

Use of a variable-charge interatomic potential for atomistic simulations of bulk, oxygen vacancies, and surfaces of rutile TiO 2 journal, April 2006

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

Dislocations in SrTiO ₃ : Easy To Reduce but Not so Fast for Oxygen Transport
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A new empirical potential for simulating the formation of defects and their mobility in uranium dioxide
journal, January 2003

Peierls-Nabarro modeling of dislocations in UO 2
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Dislocation Core Energies and Core Fields from First Principles
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Grain boundary character dependence of oxygen grain boundary diffusion in α-Al2O3 bicrystals
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Kinetic Theory of Dislocation Climb. I. General Models for Edge and Screw Dislocations
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