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About this Symposium
Meeting 2016 TMS Annual Meeting & Exhibition
Symposium Computational Methods for Spatio-temporal Scale-bridging: from Atomistics to Mesoscale
Sponsorship TMS Materials Processing and Manufacturing Division
TMS: Computational Materials Science and Engineering Committee
Organizer(s) Danny Perez, Los Alamos National Laboratory
Dallas R. Trinkle, University of Illinois at Urbana-Champaign
Maryam Ghazisaeidi, Ohio State University
Srujan Rokkam, Def-Aero, Advanced Cooling Technologies Inc
Scope When linking structures to properties, one often needs to span very disparate time and length-scales, from atomistics (lattice vibrations, lattice constant) up to the mesoscale (diffusive time, microstructure), and beyond. This poses a considerable challenge to conventional, single-scale, simulation techniques. For example, molecular dynamics can access microseconds on millions of atoms, while phase field models, by construction, operate at length scales where atomistic effects are averaged out. Bridging across such gaps while preserving and upscaling the relevant physics is one of the most pressing challenges in computational materials science, one whose solution requires the introduction of novel computational paradigms that spans multiple time and length-scales.

This symposium will provide a forum for the computational materials science community to present state-of-the-art attempts at addressing different challenges pertaining to multiscale materials modeling and scale-bridging. The primary goal of this symposium is to bring together researchers across disciplines – from materials science, physics, chemistry, applied mathematics, to computational science – working on various aspects of scale-bridging to foster exchange of ideas and to promote the widespread use of the new methods in the materials science community at large.

Topics of interest include (but are not limited to):

1. Bridging timescales: such as Accelerated Molecular Dynamics, Adaptive Kinetic Monte Carlo, acceleration techniques for ab initio MD and methods for computational kinetics
2. Bridging lengthscales: such as Atomistic/continuum coupling, Quasi-continuum methods, large-scale/linear-scaling DFT and tight-binding, and adaptive resolution methods
3. Bridging physics: approaches involving concurrent/sequential multi-physics coupling, frameworks embedding different scale physics (e.g., DFT into empirical potentials)
4. Novel strategies coupling atomistic and mesoscale approaches: such as phase-field crystals, general coarse-graining/upscaling strategies, and parameter estimation from coarse-graining.
5. Computational/algorithmic aspects of scale-bridging and benchmark studies

The symposium solicits contributions addressing either the development of scale-bridging techniques and/or the application of these techniques to specific materials research problems.

Confirmed invited speakers include (more to come):
-Arthur Voter, Los Alamos National Laboratory
-Normand Mousseau, Université de Montréal,
-Harold Park, Boston University
-Vikram Gavini, University of Michigan
-Ken Elder, Oakland University
-Richard Henning, University of Florida
Abstracts Due 07/15/2015
Proceedings Plan Planned: A print-only volume

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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