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About this Symposium
Meeting 2014 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Sponsorship TMS Electronic, Magnetic, and Photonic Materials Division
TMS Materials Processing and Manufacturing Division
TMS Structural Materials Division
TMS: Alloy Phases Committee
TMS: Chemistry and Physics of Materials Committee
Organizer(s) Long Qing Chen, Penn State University
Guang Sheng, Scientific Forming Technologies Corporation
Jeffrey J Hoyt, McMaster University
Dallas R Trinkle, University of Illinois at Urbana-Champaign
Scope This ongoing TMS symposium series focuses on computational thermodynamics and kinetics of microstructural evolution in materials during processing and in service. The goal of the symposium is to bring together experts in computational and experimental methods to assess the current status of the development and integration of computational models and simulation techniques at different time and length scales and applying these tools, in conjunction with critical experimentation, for materials development and optimization. In addition to a fundamental understanding of the mechanisms underlying microstructure development, attention will also be given to applications practical to computer-aided engineering of advanced structural and functional materials and recent advances in computational methods and algorithms for microstructure modeling. Six sessions are anticipated with a number of invited speakers for each session. Two sessions will honor Prof. M. Asta, the 2013 EMPMD Distinguished Scientist awardee.

Topics of choice for this year are, but not limited to:
• Density functional computations of thermodynamic, diffusion and defect properties of materials
• Modeling and characterization of interfaces in materials
• Grain growth kinetics
• Thermodynamics, kinetics, and multiscale modeling of precipitate microstructure evolution
Abstracts Due 07/15/2013
Proceedings Plan Planned: A print-only volume

Ab Initio Modeling of the 1/2<111> Screw Dislocation 2D Energy Landscape and Consequences on the Schmid Law Deviation in BCC Transition Metals
Ab Initio Study of Gamma1-Al4Cu9
Ab Initio Study on Liquid Metal Embrittlement in the Fe/Zn System
Abnormal Grain Growth in the Potts Model Incorporating Grain Boundary Complexion Transitions that Increase the Mobility of Individual Boundaries
Accelerated Molecular Dynamics Simulation via "SISYPHUS"
Adaptive Phase-field Modeling of Grain Growth in Sintered Uranium Dioxide under High Temperature Gradients
Atomic Scale Modelling of Point Defects in Materials: Coupling Ab Initio and Elasticity Approaches
Atomistic Simulation Studies of Materials Interfaces: Recent Insights and Remaining Challenges
Atomistically-informed Phase Field Simulations of Germanium Crystallization in Laser Driven Systems
BCC Ordering Modelled Using the Compound Energy Formalism
Chemical and Polar Ordering in Pb(Sc0.5,Nb0.5)O3 and Pb(Sc0.5,Ta0.5)O3
Compressive Sensing as a Robust and Easy-to-use Tool for Doing Alloy Theory
Computational Thermodynamics and Kinetics in Materials Design
Configurational Entropy and Structure of the Molten NaCl-KCl-ZnCl2 Salt Mixtures
Coupling Phase-field Model and Dislocation Density Based Crystal Plasticity Model
Effect of Initial Grain Volume Distribution on Microstructural Evolution during Grain Growth
F21: Thermodynamic and Crystallography Analysis on Complex Inclusions in Ti Deoxidized Low Carbon Steel
F22: Crystal-Melt Interfacial Properties of Magnesium by Molecular Dynamics Simulations
F23: Diffusion Mechanism Map of Solute Atom Diffusion in Alloys
F24: Electronic Structure Calculations of Screw Dislocation Core Structure as a Function of Dilatation and Its Relation to Ductility in Tungsten
F25: Influence Factors for Brittle-to-ductile Transition in Twinned Copper
F26: Kinetic Monte Carlo Study of Fission Gas and Grain Growth in Nuclear Fuels
F27: Micromagnetic Simulations of Spin Transfer Torque Magnetization Switching in Heusler Alloy Co2FeAl-Based Magnetic Tunnel Junction Spin-valve Nanopillar
F28: Modeling of (De-)agglomeration of Inert Solid Particles of Arbitrary Shape in Sheared Flow
F29: Molecular Dynamics Modelling of Diffusional Formation of Titanium Carbide Clusters in Iron Matrix
F30: Numerical Simulation of Thermomechanical Processes Coupled with Microstructure Evolution
F31: Phase Transformation and Shape Memory Effect in Polycrystalline Zirconia: A Phase Field Model Study
F32: Thermodynamics Study of Solubility of MgO, CaO, SiO2, FeO, Fe2O3 under Different pH Value with OLE Software
F33: Time Scaling Monte Carlo Potts Using Non-ideal Microstructural Features
F34: A Phase Field Modeling of Electrostatics
F35: Computational Study of Microstructure and Property Relations in Ferroelectric Polycrystals
F37: Crystal Plasticity Based Numerical Modeling of Dynamic Recrystallization in Magnesium Alloys
F38: Determination of Solid-liquid Interface Free Energy from Molecular Dynamics Simulation
F39: First-principles Simulations of the Interaction of Alloying Elements with the Austenite-ferrite (fcc-bcc) Interface in Iron
F40: First-principles Study of Ni and Cu Additions on Stacking Fault Energy for Third Generation Advanced High Strength Steels
F41: Modeling and Simulation of Isothermal Reduction of a Single Hematite Pellet in Gas Mixtures of H2 and CO
F43: Shear Response of an Al S5 Asymmetrical Tilt Grain Boundary Simulated by Molecular Dynamics
F45: Stability and density of states of Os-W alloys for dispenser cathode
F46: Thermodynamic Properties of Paramagnetic Iron from First-principles
First-principles Calculations of Diffusion Coefficients in Ferromagnetic and Paramagnetic BCC Fe
First-principles Calculations of Solute-grain Boundary Binding in Mg
First-principles Investigation of Mg-Rare Earth Precipitates and LPSO Structures
First-principles Solution Strengthening Model for Iron
First-principles Study of Coherent Phase Equilibria in Ti-O
Framework for Parameterizing the Phase-field Crystal Model
Impact of Local Magnetism on Stacking Fault Energies: A First Principles Investigation for fcc Iron
Interface Segregation and Cohesive Energy for MoSi2-based Alloys: A First-principles Study
Interface Thermodynamics and Phase Transformations in Solid-solid Interfaces
Kinetics of Radiation Defects in Metals Revisited by Ab Initio Calculations
Linking Atomistic and Phase-field Simulations using Numerically Coarse-grained Free Energy Functionals
Long-term Atomistic Simulation of Heat Conduction and Mass Transport in Alloys
Low-temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in Alpha-Fe
Modeling the Solidification, Growth and Properties of Multiferroic Polycrystalline Materials
Modeling Thermokinetics of Perovskites and Related Oxides for Solid Oxide Fuel Cells
Molecular Dynamics Simulation of Solidification in Cu50Zr50 Alloy
Molecular Dynamics Simulations of Wetting in Nanowire Geometries
Multiscale Modeling of Precipitate Morphology and Evolution in Mg-Nd Alloys
Multiscale Modeling of Strain Effects on Segregation in Ni-Si
Numerical and Experimental Study of Heat Generation during Refill Friction Spot Welding
Phase-field Modeling of Continuously Cooling in Ti-6Al-4V Alloy
Phase-field Simulation at the Mesoscopic Scale and Its Applications Using Open Phase
Phase Field Crystal Modeling of Microstructure in Multi-component Alloys
Phase Field Modeling and Simulation of Particulate Magnetoelectric Composites
Phase Field Models and Plastic Flow
Phase Field Simulation of the Stabilization of Nanocrystalline Alloys via Solute Segregation
Prefreezing and Premelting at Solid-liquid Interfaces
Role of the Solid-liquid Interface in the Brownian Motion of Pb Inclusions in Al
Shear-coupled Grain-boundary Motion: Insights from Fluctuation Analysis and Atomistic-Scale Simulations
Simulation of Grain Boundary Migration in Polycrystalline Graphene
Simulation of Homogenous Precipitation Using the KWN Model and Evaluation of Interfacial Energy of Binary Systems Using Composition Gradient Samples
Statistical Approach to Modeling the Defect-mediated Plasticity and Deformation of Low-dimensional Nanostructures.
Steady State Ionic Diffusion and Thick-film Stage Metal Oxidation
Superionic Conductor Lithium Conduction
Temporal Evolution of the Gamma(fcc)/Gamma-prime(L12) Interfacial Widths in Binary Ni-Al Alloys
The MGI and Computational Thermodynamics and Kinetics
Thermochemical Models and Phase Equilibria of Urania Rare Earth Fluorite Phases
Thermodynamic and Kinetic Modeling of a Bond Coat Alloy: Oxidation Induced Depletion and Its Effect on Microstructure and Material Behavior
Thermodynamic Investigations in Systems Relevant for Laves-phase Hardened Steels
Thermodynamic Origin of Negative Thermal Expansion and Its Applications
Thermodynamics and Kinetics of High Temperature Materials
Thermodynamics and Phase Equilibrium in Nanoalloys: Particles Assemblies
Three-dimensional Phase Field Model for Vapor-liquid-solid Growth of Nanowires
Transition from Two-phase to Single-phase Lithiation and Evolution of Diffusion Induced Stress in a Spherical Electrodes Particle under Galvanostatic Operation
Unique Properties of Nano Domains of Martensite
Watching the Evolution of Highly Anisotropic Microstructures

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