Modelling the effect of pressure on the critical shear stress of MgO single crystals Phil, Mag, vol.92, pp.1523-1564, 2012. ,
Second-order elastic constants of a solid under stress, Proc. Phys. Soc. Lond, vol.85, pp.523-555, 1965. ,
Surprising results of a study on the plasticity in strontium titanate, J. Am. Ceram. Soc, vol.84, pp.1161-1164, 2001. ,
Slip systems and plastic shear anisotropy in Mg 2 SiO 4 ringwoodite: insights from numerical modelling, Eur. J. Mineral, vol.18, pp.149-60, 2006. ,
Peierls-Nabarro model for dislocations in MgSiO 3 post-perovskite calculated at 120 GPa from first principles Phil. Mag, vol.87, pp.3229-3276, 2007. ,
Modelling thermal activation of 1 1 0 {1 1 0} slip at low temperature in SrTiO 3, Scr. Mater, vol.63, pp.434-441, 2010. ,
The strength of Mg 0.9 Fe 0.1 SiO 3 perovskite at high pressure and temperature, Nature, vol.419, pp.824-830, 2002. ,
Critical assessment of classical potentials for MgSiO 3 perovskite with application to thermal conductivity calculations, Phys. Earth Planet. Interiors, vol.210, pp.75-89, 2012. ,
Elastic energy of a straight dislocation and contribution from core tractions Phil. Mag, vol.89, pp.1565-84, 2009. ,
Modelling the rheology of MgO under Earth's mantle pressure, temperature and strain rates, Nature, vol.481, pp.177-80, 2012. ,
Dislocation creep in MgSiO 3 perovskite at conditions of the Earth's uppermost lower mantle, Nature, vol.428, pp.837-877, 2004. ,
Dynamic dislocation modeling by combining Peierls-Nabarro and Galerkin methods, Phys. Rev. B, vol.70, p.24106, 2004. ,
Modeling dislocation by coupling Peierls-Nabarro and element-free Galerkin methods Comput, Methods Appl. Mech. Eng, vol.196, pp.1915-1938, 2007. ,
Dislocation line stability in Ni 3 Al Phil, Mag. A, vol.54, pp.375-93, 1986. ,
Application of the Peierls-Nabarro model to dislocations in forsterite, Eur. J. Mineral, vol.19, pp.631-640, 2007. ,
First principles determination of dislocations properties of MgSiO 3 perovskite at 30 GPa based on the Peierls-Nabarro model, Phys. Earth Planet. Interiors, vol.163, pp.283-91, 2007. ,
Modeling dislocation cores in SrTiO 3 using the Peierls-Nabarro model, Phys. Rev. B, vol.77, p.14106, 2008. ,
Peierls dislocation modelling in perovskite (CaTiO 3 ): comparison with tausonite (SrTiO 3 ) and MgSiO 3 perovskite, Phys. Chem. Min, vol.36, pp.233-242, 2009. ,
GULP: A computer program for the symmetry-adapted simulation of solids, J. Chem. Soc. Faraday Trans, vol.93, pp.629-666, 1997. ,
Multiscale modeling of plastic deformation of molybdenum and tungsten: I. Atomistic studies of the core structure and glide of 1/2 1 1 1 screw dislocations at 0 K Acta Mater, vol.56, pp.5401-5412, 2008. ,
Plasticity and an inverse brittle-to-ductile transition in strontium titanate, Phys. Rev. Lett, vol.87, p.85505, 2001. ,
Atomistic simulation study of 1 1 0 dislocations in strontium titanate Acta Mater, vol.60, pp.329-367, 2012. ,
, Theory of Dislocations, 1982.
Perovskite-type MgSiO 3 -single crystal x-ray-diffractions study, Am. Mineralogist, vol.72, pp.357-60, 1987. ,
Application of Ewald summations to long-range dispersion forces, J. Chem. Phys, vol.127, p.144711, 2007. ,
Silicon self-diffusion of MgSiO 3 perovskite by molecular dynamics and its implication for lower mantle rheology, J. Geophys. Res.-Solid Earth, vol.115, p.12205, 2010. ,
Peierls-Nabarro model of dislocations in silicon with generalized stacking-fault restoring forces, Phys. Rev. B, vol.50, pp.5890-5898, 1994. ,
Plasticity of MgSiO3 perovskite-the results of microhardness tests on singlecrystals, Geophys. Res. Lett, vol.17, pp.13-16, 1990. ,
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B, vol.54, pp.11169-86, 1996. ,
Ab-initio molecular-dynamics for liquid-metals, Phys. Rev. B, vol.47, pp.558-61, 1993. ,
Ab-initio molecular-dynamics simulation of the liquid-metal amorphous-semiconductor transition in germanium, Phys. Rev. B, vol.49, pp.14251-69, 1994. ,
Structural and thermodynamic properties of MgSiO 3 perovskite under high pressure and high temperature Solid State Commun, vol.144, pp.264-272, 2007. ,
The Peierls-Nabarro model of dislocations: a venerable theory and its current development Handbook of Materials Modeling ed S Yip, 2005. ,
The Peierls-Nabarro model revisited Phil, Mag. Lett, vol.80, pp.675-82, 2000. ,
Predicted glide systems and crystal preferred orientations of polycrystalline silicate Mg-Perovskite at high pressure: implications for the seismic anisotropy in the lower mantle, Earth Planet. Sci. Lett, vol.271, pp.135-179, 2008. ,
URL : https://hal.archives-ouvertes.fr/hal-00411460
Transmission electron microscopy of dislocations in SrTiO 3 Phil, Mag. Lett, vol.80, pp.597-604, 2000. ,
Deformation of (Mg 0.9 , Fe 0.1 )SiO 3 Perovskite aggregates up to 32, GPa Earth Planet. Sci. Lett, vol.209, pp.351-60, 2003. ,
Plastic deformation of wadsleyite: IV dislocation core modelling based on the Peierls-Nabarro-Galerkin model Acta Mater, vol.58, pp.1467-78, 2010. ,
Computational materials science meets geophysics: dislocations and slip planes of MgO, Comput. Phys. Commun, vol.169, pp.24-31, 2005. ,
Dislocation microstructures of MgSiO 3 perovskite at a high pressure and temperature condition Phys. Earth Planet, Interiors, vol.174, pp.153-58, 2009. ,
Special points for Brillouin-zone integrations, Phys. Rev. B, vol.13, pp.5188-92, 1976. ,
Dislocations in a simple cubic lattice, Proc. Phys. Soc. Lond, vol.59, pp.256-72, 1947. ,
Electron-microscopy of dislocation-structures in SrTiO 3 deformed at hightemperatures Phys, Status Solidi a-Appl. Res, vol.128, pp.319-355, 1991. ,
Comparative study of quasiharmonic lattice dynamics, molecular dynamics and Debye model applied to MgSiO 3 perovskite Phys. Earth Planet, Interiors, vol.122, pp.277-88, 2000. ,
The size of a dislocation Proc, Phys. Soc, vol.52, pp.34-41, 1940. ,
Accurate and simple analytic representation of the electron-gas correlation-energy, Phys. Rev. B, vol.45, pp.13244-13253, 1992. ,
Inertial and retardation effects for dislocation interactions Phil. Mag, vol.89, pp.127-168, 2009. ,
Equation of motion for dislocations with inertial effects, Phys. Rev. B, vol.76, p.224105, 2007. ,
URL : https://hal.archives-ouvertes.fr/cea-00412542
First principles determination of the Peierls stress of the shuffle screw dislocation in silicon Phil, Mag. Lett, vol.84, pp.729-765, 2004. ,
Theoretical study of pressure effect on the dislocation core properties in semiconductors, Phys. Rev. B, vol.79, p.45203, 2009. ,
Fast parallel algorithms for short-range molecular-dynamics, J. Comput. Phys, vol.117, pp.1-19, 1995. ,
Quantum effect on thermally activated glide of dislocations Nature Mater, vol.11, pp.845-854, 2012. ,
The Peierls model: progress and limitations, Mater. Sci. Eng. A, vol.400, pp.7-17, 2005. ,
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Phys. Rev. B, vol.41, pp.7892-7897, 1990. ,
Core structure and Peierls potential of screw dislocations in alpha-Fe from first principles: cluster versus dipole approaches, J. Comput.-Aided Mater. Des, vol.14, pp.85-94, 2007. ,
Non-planar dislocation cores: a ubiquitous phenomenon affecting mechanical properties of crystalline materials, p.87, 2008. ,
Atomistic simulations and Peierls-Nabarro analysis of the Shockley partial dislocations in palladium Comput, Mater. Sci, vol.15, pp.367-79, 1999. ,
Atomic-scale models of dislocation cores in minerals: progress and prospects Min, Mag, vol.74, pp.381-413, 2010. ,
Atomic scale modelling of the cores of dislocations in complex materials: I, Methodology Phys. Chem. Chem. Phys, vol.7, pp.3227-3261, 2005. ,
Predicting the structure of screw dislocations in nanoporous materials Nature Mater, vol.3, pp.715-735, 2004. ,
, Thermodynamics of Crystals, 1972.
Role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta: a criterion for designing high-performance materials, Phys. Rev. B, vol.67, p.224101, 2003. ,
Atomistic simulation of screw dislocations in rock salt structured materials Phil, Mag. A, vol.79, pp.527-563, 1999. ,
In situ observation of texture development in olivine, ringwoodite, magnesiowustite and silicate perovskite at high pressure Earth Planet, Sci. Lett, vol.226, pp.507-526, 2004. ,
High pressure elastic anisotropy of MgSiO 3 perovskite and geophysical implications Earth, Planet. Sci. Lett, vol.164, pp.371-379, 1998. ,
Atomistic breathing shell-model calculations of dislocation core configurations in ionic-crystals Phil, Mag, vol.35, pp.727-56, 1977. ,
First-principles simulations of dislocation cores, Mater. Sci. Eng. A, vol.400, pp.59-67, 2005. ,
Flexible ab initio boundary conditions: Simulating isolated dislocations in bcc Mo and Ta, Phys. Rev. Lett, vol.88, p.216402, 2002. ,
Accurate atomistic simulations of the Peierls barrier and kink-pair formation energy for 1 1 1 screw dislocations in bcc Mo Comput, Mater. Sci, vol.9, pp.348-56, 1998. ,
Core structure of nonscrew 1/2 1 1 1 dislocations on {1 1 0} planes in BCC crystals: I. Core structure in an unstressed crystal, J. Phys. F: Met. Phys, vol.3, pp.523-559, 1973. ,
, The Finite Element Method, 2000.