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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium Computational Methods for Spatio-temporal Scale-bridging: from Atomistics to Mesoscale
Presentation Title Peierls Potential and Kink Pair Mechanism in High Pressure MgSiO3 Perovskite
Author(s) Philippe Carrez, Antoine Kraych, Pierre Hirel, Patrick Cordier
On-Site Speaker (Planned) Philippe Carrez
Abstract Scope The study of plastic properties of minerals is of primary importance to model Earth’s mantle rheology, responsible for plate tectonics and related phenomena. Numerical simulations provide an alternative to deformation experiments to address the behaviour of materials under extreme (P,T) conditions. In this study, we focus on dislocation kink pairs mechanism in MgSiO3 perovskite (main constituent of the Earth’s mantle). We rely on a hierarchical multi scale model to study the effect of high pressure on the critical resolved shear stresses of MgSiO3. Atomistic calculations based on the nudge elastic band method evidence some peculiar features of the Peierls potential: Peierls potential is shown to be dynamically asymmetric and dependent on the applied stress. Kink pairs nucleation enthalpies are further calculated using an elastic interaction model parametrized on atomistic simulations. Results of this multi-scale model are finally compared to recent evaluations of the shear stresses in high pressure deformation experiments.
Proceedings Inclusion? Planned: A print-only volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Multi-scale Approach to Shearing of Ordered Intermetallic Phase in Multi-phase Alloys: Bridging Ab Initio Calculation and Phase Field Simulation
A Quantized Crystal Plasticity Model for Nanocrystalline Metals: Connecting Atomistic Simulations and Physical Experiments
A Systematic Framework for Predicting Twinning in Hexagonal Close-packed Materials
Accelerating Ring-Polymer Molecular Dynamics Simulation: A Parallel-Replica Dynamics Approach
Anharmonic Flexural Modes in Free-Standing Graphene
Atomistic Modeling at Experimental Strain Rates and Time Scales
Atomistic Modeling of Radiation Damage over Long Timescales
Characterization and Quantification of Crack Tip Plasticity in Crystalline Materials at Experimentally Achievable Strain Rate
Coarse-grained Models for Reducing Complexity in the Description of Crystal Plasticity
Comprehensive Kinetic Characterization of Clusters from the Atomic Scale
Computation of the Lattice Green Function of a Dislocation
Concurrent Atomistic-continuum Simulations of Sequential Slip Transfer of Curved Dislocations across Grain Boundaries
Continuum Modeling of Coherent Reference States in Semicoherent Interfaces
Coupling of Density-Functional Theory with Continuum Methods for Solid/Liquid Interfaces and Electrochemistry
Decohesion Relationships for Hydrogen Induced Grain Boundary Embrittlement in Nickel extracted from Molecular Dynamics Simulations
Defects in Phase-Field Crystal Models: Comparison to Molecular Dynamics
Density-functional Embedding Theory: An Effective Way to Perform Multi-scale Quantum Mechanics Simulations of Materials
Development of Accelerated Reactive Molecular Dynamics Framework for Chemically Reactive Systems
Embedding a Microstructure Model in a Macro-scale Solidification Model
Evaluation of Strain Localizations on AA-7050 Using CP-FFT and EBSD
From Nanosecond to Second: Following Long-time Off-lattice Atomistic Dynamics with the Kinetic Activation-relaxation Technique
Further Development of the Local Hyperdynamics Method for Accelerated Molecular Dynamics
Generating Reactive Force Fields: From Universal but Challenging to Special but Simple
I-1: Study of the Structure and Deformation Pathways of Ti-7Al Using Atomistic Simulations, Experiments and Characterization
Improved Twinning Simulation by Linking Meso-scale Full-field FFT Approach with Macro-scale Effective Medium VPSC Model
Increasing the Power of Accelerated Molecular Dynamics Methods
Large-scale Real-space Electronic Structure Calculations
Modeling Solidification, Grain Growth, and Phase Transformation by A Modified Two-Mode Phase-Field Crystal Model
Multiscale Diffusion Method for Simulations of Long-Time Defect Evolution with Application to Dislocation Climb
Multiscale Model for Interlayer Dislocations in Bilayer Material
Multiscale Quantum/Atomistic Coupling Using Constrained Density Functional Theory
Parameterization of the Structural Phase Field Crystal Model for the Simulation of Grain Boundary Structures and Energies
Peierls Potential and Kink Pair Mechanism in High Pressure MgSiO3 Perovskite
Quantum Dynamics of Atomic Motion in Beryllium
Quasiparticle Approach to Diffusional Atomic Scale Self-Assembly of Complex Structures
Recent Advances and Ongoing Challenges in Phase Field Crystal Modeling
Scale-Bridging Modeling of Helium Segregation to Surfaces of Plasma-Exposed Tungsten
Sublattice Parallel Replica Dynamics
The Strength and Deformation Behavior of Nickel Based Superalloy Microcrystals through Discrete Dislocation Dynamics Simulations
Towards Real-time Multi Scale Modeling
Understanding Hydrophobicity Trends in Mixed F/H Terminated C(111) Surfaces through DFT and Classical Point-Charge Force Fields
Using Speculative Parallelization to Enhance Temperature Accelerated Dynamics Simulations

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