Peierls–Nabarro model for dislocations in MgSiO<sub>3</sub>post-perovskite calculated at 120 GPa from first principles

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

doi:10.1080/14786430701268914

Cited by 57 publications

(64 citation statements)

References 54 publications

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“…The method has been described in detail in several recent papers, in particular where we report the results on MgSiO 3 -pPv (Carrez et al, 2007b). For this reason, the model will not be described here and the reader is invited to refer to Carrez et al (2007b) to find further information.…”

Section: Methodsmentioning

confidence: 99%

“…we have applied this model to MgSiO 3 -pPv at 120 GPa for which the dislocation core profiles and Peierls stresses (lattice resistance to dislocation glide at 0K) have been calculated (Carrez et al, 2007b). In this study, the same approach is applied to CaIrO 3 and MgGeO 3 -pPv (at 120 GPa).…”

Section: (R2) For Thismentioning

confidence: 99%

“…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%

“…For all calculations, the convergence energies were below 0.1 meV/atom. GSF calculations were performed using supercell techniques and relaxation conditions (R1-2) already detailed in Carrez et al (2007b). Typically, a supercell is built on a Cartesian reference frame defined by the normal to the stacking fault plane and by …”

Section: Ab Initio Calculationsmentioning

confidence: 99%

“…For a strong seismic anisotropy to develop, it is necessary to have a significant elastic anisotropy, but also that the crystal preferred orientation allows this anisotropy to appear at the aggregate level. Knowledge of the active slip systems that produce preferred orientation is thus of primary importance (Oganov et al 2005, Carrez et al 2007b). …”

Section: Introductionmentioning

confidence: 99%

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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: Methodsmentioning

confidence: 99%

Section: (R2) For Thismentioning

confidence: 99%

Section: (R2) For Thismentioning

confidence: 99%

Section: Ab Initio Calculationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

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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Experimental Deformation of Lower Mantle Rocks and Minerals

Miyagi

2021

Mantle Convection and Surface Expressions

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60 years of dislocations in ceramics: A conceptual framework for dislocation mechanics in ceramics

Porz

2022

Int J Ceramic Engine & Sci

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High‐tech ceramics are typically engineered by controlling point defects and interfaces while one‐dimensional dislocations have found much less attention so far. Nevertheless, their impact on almost any functional property and the sudden ease to fabricate them with novel synthesis methods, such as rapid densification, brings spotlight attention to dislocations as design dimension. Although the typical brittleness of ceramics insinuates the irrelevance of dislocations for mechanical behavior, abundant literature is spread over materials, decades, and disciplines, however, often unconnected. Here, a conceptual framework for dislocation mechanics in ceramics separated into five logical aspects, (1) fundamental mobility, (2) obstacles to motion, (3) limitation by necessity of nucleation, (4) motion complexity, and (5) avoidance of competing mechanisms, brings oversight into the complex behavior. In consequence, quicker identification of the limiting step allows to estimate the potential involved more precisely and to identify open research questions with greater ease. An introduction to dislocations and the functionality involved, a look back over the last six decades, and highlights of open question are dedicated to provide a framework and bridge the gap between the attached research fields.

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Peierls–Nabarro model for dislocations in MgSiO₃post-perovskite calculated at 120 GPa from first principles

Cited by 57 publications

References 54 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

Experimental Deformation of Lower Mantle Rocks and Minerals

60 years of dislocations in ceramics: A conceptual framework for dislocation mechanics in ceramics

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Peierls–Nabarro model for dislocations in MgSiO3post-perovskite calculated at 120 GPa from first principles

Cited by 57 publications

References 54 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

Experimental Deformation of Lower Mantle Rocks and Minerals

60 years of dislocations in ceramics: A conceptual framework for dislocation mechanics in ceramics

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Peierls–Nabarro model for dislocations in MgSiO₃post-perovskite calculated at 120 GPa from first principles