Modeling dislocation cores in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Sr</mml:mi><mml:mi mathvariant="normal">Ti</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>using the Peierls-Nabarro model

Ferré, D.; Carrez, Philippe; Cordier, Patrick

doi:10.1103/physrevb.77.014106

Cited by 64 publications

(28 citation statements)

References 43 publications

(59 reference statements)

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“…We have shown in several recent studies that the Peierls-Nabarro model combined with first-principle calculations provides a very powerful tool to calculate the dislocation properties of complex oxides (e.g. SrTiO 3 perovskite: Ferré et al, 2008) including silicates (Carrez et al, 2006;Carrez et al, 2007a;Carrez et al, 2007b;Durinck et al, 2007a;Ferré et al, 2007). In particular,…”

Section: (R2) For Thismentioning

confidence: 99%

Numerical modelling of dislocations and deformation mechanisms in CaIrO3 and MgGeO3 post-perovskites—Comparison with MgSiO3 post-perovskite

Metsue

Carrez

Mainprice

et al. 2009

Physics of the Earth and Planetary Interiors

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Please cite this article as: Metsue, A., Carrez, P., Mainprice, D., Cordier, P., Numerical modelling of dislocations and deformation mechanisms in CaIrO 3 and MgGeO 3 postperovskites -Comparison with MgSiO 3 post-perovskite, Physics of the Earth and Planetary Interiors (2007), doi:10.1016/j.pepi.2008 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. A c c e p t e d M a n u s c r i p t 2 Abstract:In this study, we propose a theoretical approach to test the validity of the isomechanical analogues for post-perovskite structures. Intrinsic plastic properties are evaluated for three materials exhibiting a post-perovskite phase: MgSiO 3 , MgGeO 3 and CaIrO 3 .Dislocation properties of each structure are determined using the Peierls-Nabarro model based on first principles calculations of generalised stacking fault and the plastic properties are extended to crystal preferred orientations using a visco-plastic selfconsistent method. This study provides intrinsic parameters of plastic deformation such as dislocation structures and Peierls stresses that can be directly compared between the three materials. It appears that it is very difficult to draw any simple conclusions on polycrystalline deformation simply by comparing single crystal properties. In particular, contrasting single crystal properties of MgSiO 3 and CaIrO 3 lead to similar crystal preferred orientation of the polycrystal aggregates.

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Section: (R2) For Thismentioning

confidence: 99%

Numerical modelling of dislocations and deformation mechanisms in CaIrO3 and MgGeO3 post-perovskites—Comparison with MgSiO3 post-perovskite

Metsue

Carrez

Mainprice

et al. 2009

Physics of the Earth and Planetary Interiors

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“…Schoeck, 2005). Nevertheless, the Peierls-Nabarro approach has been applied to many minerals including MgSiO 3 perovskite, post-perovskite and analogue materials (Carrez et al, 2007a,b;Ferré et al, 2007Ferré et al, , 2008Ferré et al, , 2009a, α-Mg 2 SiO 4 forsterite (Durinck et al, 2005a(Durinck et al, ,b, 2007 and γ-Mg 2 SiO 4 ringwoodite (Carrez et al, 2006). Alternatives to the Peierls-Nabarro model involve explicit calculation of the dislocation core structure using atomic scale simulation.…”

Section: Introductionmentioning

confidence: 99%

Simulation of screw dislocations in wadsleyite

Walker

2009

Phys Chem Minerals

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“…The 〈1 1 0〉 dislocations dissociate into (collinear) partials following the Burgers vector reaction: 〈1 10 〉 → ½〈1 1 0〉 + ½〈1 1 0〉, partial dislocations being separated by an antiphase boundary (APB). The latter has been confirmed by theoretical calculations of the core structure of 〈1 1 0〉 dislocations in SrTiO 3 [13][14][15]. Deformed single crystal microstructure being predominantly composed of straight 〈1 1 0〉 screw dislocations, together with the general (albeit non-monotonic) increase in CRSS with decreasing temperature, are typical signs of lattice friction controlled plasticity in the low temperature regime A, characterised by stress-assisted thermally activated dislocation glide.…”

Section: Introductionmentioning

confidence: 61%

On low temperature glide of dissociated 〈1 1 0〉 dislocations in strontium titanate

Ritterbex

Hirel

Carrez

2018

Philosophical Magazine

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An elastic interaction model is presented to quantify low temperature plasticity of SrTiO 3 via glide of dissociated 〈1 1 0〉{1 1 0} screw dislocations. Because 〈1 1 0〉 dislocations are dissociated, their glide, controlled by the kink-pair mechanism at T < 1050 K, involves the formation of kink-pairs on partial dislocations, either simultaneously or sequentially. Our model yields results in good quantitative agreement with the observed non-monotonic mechanical behaviour of SrTiO 3 . This agreement allows to explain the experimental results in terms of a (progressive) change in 〈1 1 0〉{1 1 0} glide mechanism, from simultaneous nucleation of two kinkpairs along both partials at low stress, towards nucleation of single kink-pairs on individual partials if resolved shear stress exceeds a critical value of 95 MPa. High resolved shear stress allows thus for the activation of extra nucleation mechanisms on dissociated dislocations impossible to occur under the sole action of thermal activation. We suggest that stress condition in conjunction with core dissociation is key to the origin of non-monotonic plastic behaviour of SrTiO 3 at low temperatures.

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Modeling dislocation cores inSrTiO3using the Peierls-Nabarro model

Cited by 64 publications

References 43 publications

Numerical modelling of dislocations and deformation mechanisms in CaIrO3 and MgGeO3 post-perovskites—Comparison with MgSiO3 post-perovskite

Numerical modelling of dislocations and deformation mechanisms in CaIrO3 and MgGeO3 post-perovskites—Comparison with MgSiO3 post-perovskite

Simulation of screw dislocations in wadsleyite

On low temperature glide of dissociated 〈1 1 0〉 dislocations in strontium titanate

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