Atomic-scale properties of jogs along <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si12.svg"><mml:mrow><mml:mn>1</mml:mn><mml:mo linebreak="goodbreak">/</mml:mo><mml:mn>2</mml:mn><mml:mrow><mml:mo>〈</mml:mo><mml:mn>110</mml:mn><mml:mo>〉</mml:mo></mml:mrow><mml:mrow><mml:mo>{</mml:mo><mml:mover><mml:mrow><mml:mn>1</mml:mn></mml:mrow><mml:mo stretchy="true">¯</mml:mo></mml:mover><mml:mn>10</mml:mn><mml:mo>}</mml:mo></mml:mrow></mml:mrow></mml:math> edge dislocations in MgO

Zhai, Jian-Hui; Hirel, Pierre; Carrez, Philippe

doi:10.1016/j.scriptamat.2020.02.013

Cited by 5 publications

(3 citation statements)

References 22 publications

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“…Another intensively modeled system is MgO. [166][167][168] DFT simulation on dislocation core structure reconstruction was most recently conducted on ZnS to reveal the light illumination effect on dislocation mobility. 155 More recent DFT efforts in the direction to address photoplasticity in various semiconductors are being made.…”

Section: Simulationmentioning

confidence: 99%

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Mechanical tailoring of dislocations in ceramics at room temperature: A perspective

Fang

2023

J Am Ceram Soc.

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The potential of dislocations (line defects) in ceramics may have been greatly underrated until most recently. Promising proofs‐of‐concept have been demonstrated for dislocation‐tuned functional and mechanical properties, revealing a new research front for dislocations in ceramics for a wide range of potential applications. However, it is commonly known that ceramics are hard (difficult to deform) and brittle (easy to fracture), particularly at room temperature. It remains a great challenge to mechanically tailor dislocations in ceramics. To address this pressing bottleneck, this article discusses the mechanics‐based dislocation engineering in ceramics by examining the three fundamental factors of dislocation nucleation, multiplication, and motion. Successful experimental approaches to tune dislocation density and plastic zone size on single‐crystal strontium titanate are demonstrated. The dislocation‐based competition between plastic deformation and crack formation is discussed. The aspects of coupling external fields to manipulate dislocations are highlighted, which may hold the key to modulating the charged dislocation cores in ceramics and opening new routes for mechanical tailoring of dislocations at room temperature. Some open questions and challenges for engineering dislocations in ceramics are discussed.This article is protected by copyright. All rights reserved

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Section: Simulationmentioning

confidence: 99%

“…on dislocation dissociation, motion, and multiplication are available. Another intensively modeled system is MgO 166–168 . DFT simulation on dislocation core structure reconstruction was most recently conducted on ZnS to reveal the light illumination effect on dislocation mobility 155 .…”

Section: Open Questions and Challengesmentioning

confidence: 99%

Mechanical tailoring of dislocations in ceramics at room temperature: A perspective

Fang

2023

J Am Ceram Soc.

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“…Besides the elastic properties of the defect, most intrinsic properties of dislocations are directly related to the core structure [2]. Among these properties, are the lattice friction opposed by the crystal to the dislocation motion [3][4][5][6], the ability to glide or cross-slip in different planes [7][8][9][10], the extension of kinks with or without friction [11][12][13] or the jogs configurations and planes [14][15][16]. It is worth noticing that previously mentioned intrinsic properties also apply to more complex materials than simple metals, including, L12 alloys [17], oxides [18,19], ceramics or minerals [20][21][22][23].…”

Section: Introductionmentioning

confidence: 99%

The core structure of screw dislocations with [001] Burgers vector in Mg 2 SiO 4 olivine

Mahendran¹,

Carrez²,

Cordier³

2021

Comptes Rendus. Physique

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In this study, we report atomistic calculations of the core structure of screw dislocations with [001] Burgers vector in Mg 2 SiO 4 olivine. Computations based on the THB1 empirical potential set for olivine show that the stable core configurations of the screw dislocations correspond to a dissociation in {110} planes involving collinear partial dislocations. As a consequence, glide appears to be favorable in {110} planes at low temperature. This study also highlights the difference between dislocation glide mechanism in {110} versus (010) or (100) for which glide is expected to occur through a locking-unlocking mechanism. Résumé. Dans cette étude, nous présentons les résultats de calculs atomiques de la structure de coeur de la dislocation vis de vecteur de Burgers [001] dans l'olivine (Mg,Fe) 2 SiO 4. Nos simulations, reposant sur l'utilisation du potentiel semi-empirique THB1, montrent que la configuration stable de la dislocation vis correspond à une structure de coeur dissociée dans les plans {110}. A basse température, le glissement des dislocations de vecteur de Burgers [001] dans les plans {110} de l'olivine est donc favorisé.

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Interaction between dislocation and vacancies in magnesium oxide: Insights from atomistic simulations and elasticity theory

Reis

Carrez

Cordier

2021

Phys. Rev. Materials

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Atomic-scale properties of jogs along 1/2〈110〉{1¯10} edge dislocations in MgO

Cited by 5 publications

References 22 publications

Mechanical tailoring of dislocations in ceramics at room temperature: A perspective

Mechanical tailoring of dislocations in ceramics at room temperature: A perspective

The core structure of screw dislocations with [001] Burgers vector in Mg 2 SiO 4 olivine

Interaction between dislocation and vacancies in magnesium oxide: Insights from atomistic simulations and elasticity theory

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