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Meeting 2014 TMS Annual Meeting & Exhibition
Symposium Algorithm Development in Computational Materials Science and Engineering
Sponsorship TMS Materials Processing and Manufacturing Division
TMS/ASM: Computational Materials Science and Engineering Committee
Organizer(s) Jonathan A. Zimmerman, Sandia National Laboratories
Douglas Spearot, University of Florida
Adrian S. Sabau, Oak Ridge National Laboratory
Mark A. Tschopp, Army Research Laboratory
Mohsen Asle Zaeem, Missouri University of Science and Technology
Scope As computational approaches to study the science and engineering of materials becomes more vital, it is critical to develop and improve techniques and algorithms that leverage ever-expanding computational resources. These algorithms can impact areas such as: data acquisition and analysis from sophisticated microscopes and other types of laboratory equipment, analysis and extraction of critical quantitative metrics from numerical simulations of materials behavior, and the ability to leverage specific computer architectures for revolutionary improvements in simulation analysis time, power, and capability.

This symposium solicits abstract submissions from researchers who are developing new algorithms and/or designing new methods for performing computational research in materials science and engineering. Session topics include, but are not limited to:
Advancements that enhance modeling and simulation techniques such as density functional theory, molecular dynamics, Monte Carlo simulation, dislocation dynamics, phase-field modeling, and finite element analysis
New techniques for simulating the complex behavior of materials
Computational methods for analyzing results from simulations of materials phenomena
Approaches for data mining and extracting useful information from large data sets of numerical results
Abstracts Due 07/15/2013
Proceedings Plan Planned: A print-only volume

A Computational Algorithm to Produce Virtual X-ray and Electron Diffraction Patterns of Interfaces from Atomistic Simulations
A Controlled Stress Energy Minimization Method for Coarse-grained Atomistic Simulation
A Fractal Dimension Based Approach to Decipher Grain Boundary Chemomechanics at Quantum Scale
A Kinetic Monte Carlo Model for Material Aging: Simulations of Second Phase Formation at Au/Bi2Te3 Junction in Oxygen Environments
A Multiscale Approach to Modeling Intergranular Fracture Process
A New Framework to Re-construct 3D Microstructures from the Generalized 2-Point Correlation Function
Ab Initio Determination of Interfacial Energetics of Alloys
About the Effect of the Simulation Temperature in the Monte Carlo Potts Model on Grain Growth
Adaptive Multiple Super Fast Simulated Annealing for Stochastic Microstructure Reconstruction
Advanced Time Integration Algorithms for Dislocation Dynamics
An Innovative 3-D Stochastic Model for Prediction of Dendritic Microstructure of Solidifying Alloys
Calculating Wear Coefficients from Microscale Simulations
Characterizing Interface Dislocations by Atomically Informed Frank-Bilby Theory
Defect Nucleation in Crystals
Diffuse Interface Field Approach to Modeling and Simulation of Packing of Arbitrarily Shaped Particles with Friction
F10: Numerical Determination of Secondary Dendrite Arm Spacing of Fe-C Alloy as a Function of Cooling Rate and Local Solidification Time
F12: Multi-scale Method Development: Enabling the Investigation of the Role of Oxygen in Electrical Contact Degradation
F14: Bayesian Networks in Materials Science: New Tools to Predict the Properties of Materials
F15: Coarse Grain Model for Coupled Thermo-mechano-chemical Processes and Its Application to Pressure-induced Endothermic Chemical Reactions
F17: Development of an Asymptotics-based Numerical Model for the Formation and Evolution of Air Gaps in the Vertical Continuous Casting of Alloys
F19: Fracture Criterion for Brittle Polycrystalline Materials Based on a Discrete Element Method
F1: Discrete Element Simulation for Magnetic-aligned Compaction of Magnetic Powders
F2: Crystal Plasticity Fem Study of the Effects of BW Hardening Model Parameters on Nano-indentation Deformation Behaviour of Copper Single
F3: The J-Integral of a Mixed Mode Crack in Finite Domains with Volterra Dislocations
F4: Simulation of Temperature Field and Microstructure in Heavy Steel Ingots Solidification
F5: Reduction Effect on Thermal Conductivity of Silicon by Defect Structures Investigated from Atomistic Level
F6: A FEM-based Inverse Calculation Method for Determination of Heat Transfer Coefficient in Liquid Quenching Process
F7: Intersecting Slip for Dislocation Dynamics in 2-Dimensions
F8: Fast Methods for Long-range Interactions and Improved Load-balancing for Particle Simulations on Massively Parallel Computers
F9: A GPU Cluster Optimized Multigrid Scheme for Computing Unsteady Incompressible Fluid Flow
FFT-based Micromechanical Modeling of Polycrystalline Materials: New Algorithms for Complex Constitutive Behaviors
Frictional Effects of Granular Material under Shock Loading
GPU Simulations of Fracture in Bioinspired Brick and Mortar Composites
Implementation and Validation of a Multiphase Multigrain Model of Equiaxed Solidification
Implementation of Cross Slip Mechanisms in Discrete Dislocation Dynamics Simulations
Integrating Advanced Materials Simulation Techniques into an Automated Data Analysis Workflow at the Spallation Neutron Source
Investigation of Extended Stacking Faults using a DFT-informed 3D Phase Field Dislocation Dynamics (PFDD) Model [Note: Substitution talk from original program.]
Linear Scaling DFT for Defects in Metals
Mapping the Stochastic Response of Nanostructures
Microstructural Characterization of Shape Memory Alloys on the Atomic Scale
Microstructure-sensitive Modelling of Void Nucleation in Single-phase Polycrystalline Materials
Modified Constitutive Equations for Crystal Plasticity Finite Element Modeling of Low Cycle Fatigue in Single Crystal fcc Metals
Numerical Modeling of Damage in Al-SiC Composites by Extended Finite Element Method (XFEM)
Numerical Simulation of Macrosegregation with Multiphase Model and Non-orthogonal Grids
Order Parameter Re-mapping Algorithm for 3D Phase Field Modeling of Grain Growth Coupled to Mechanics Using FEM
Parallel-tempering Implementation of Grand-canonical Monte Carlo Simulation for Solids
Phase Field Crystal Model for FCC Metals Connected to MEAM Molecular Dynamics Simulations
Refining the FFT Method for Full-field Micro-mechanical Problems
Reliability Calculations for Ductile Laser Welds with Stochastic Reduced-order Models
Simulation of Grain Growth in Hot-rolled 7xxx Aluminum Alloys
Smart Use of Density Functional Theory Calculations to Drive Newtonian Dynamics
Structure Identification, Quantification and Visualization for Atomistic Simulations
Study of the Heterogeneous Deformation Process of Polycrystalline Ti-5Al-2.5Sn Alloy with Crystal Plasticity Finite Element Analysis Using Realistic 3D Microstructure
Systematic Optimization of Pig Iron Production during Sustainable Red Mud Smelting
Tarjan’s Algorithm for Scheduling the Solution Sequence of Systems of Federated Models
Temperature and Strain Rate Effects on the Dislocation Plasticity of BCC Transition Metals
The Elastic-plastic Decomposition of the Atomistic Stress Tensor
Topological Characterization of 3D Microstructures with Diffuse Interfaces
Tracking Microstructure Evolution in Crystalline Materials: A Post-processing Algorithm for Atomistic Simulations

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