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Meeting 2015 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Sponsorship TMS Functional Materials Division (formerly EMPMD)
TMS Materials Processing and Manufacturing Division
TMS Structural Materials Division
TMS: Chemistry and Physics of Materials Committee
TMS: Computational Materials Science and Engineering Committee
Francesca M Tavazza, National Institute of Standards and Technology
Maryam Ghazisaeidi, The Ohio-State University
Vidvuds Ozolins, University of California Los Angeles
Scope This ongoing TMS symposium series focuses on computational thermodynamics and kinetics of microstructural evolution in materials during synthesis, 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 methods, models, and simulation techniques at different time and length scales and applying these tools, in conjunction with critical experimentation, for materials discovery, 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.

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 and surfaces of materials
• Thermodynamics, kinetics, and multiscale modeling of precipitate microstructure evolution
• Computational tools specific to thermodynamic and kinetic assessments and predictions, e.g. CALPHAD
Abstracts Due 07/15/2014
Proceedings Plan Planned: A print-only volume

A DFT Study of Impurity Diffusion in bcc-Iron
A Dynamic Random Lattice Potts Model for Grain Growth and the Elimination of Lattice Anisotropy Effects
A General Perspective on the Structural Elements Necessary for Good Ionic Diffusion
A Mechanistic Study of the Interaction Among C, N and the Ti3O5(100) Surface Based on Density Functional Theory
A Molecular Dynamics Simulation Study of Solid-State Nucleation during Austenite-Ferrite Phase Transformation in Polycrystalline Fe
A Molecular Dynamics Study of Lithium-Ion Intercalation in Battery Anode Materials
A Phase Field Crystal Approach to Magnetism
A Two-Mode Phase-Field Crystal Model for Solid-Liquid Equilibrium
Ab Initio and CALPHAD Modeling of Phase Stability of Np-U-Zr for Metallic Nuclear Fuel Applications
Adaptive C Content in Coherently Strained κ-Carbides – An Ab-Initio Explanation of Atom Probe Tomography Data
Al/Al2O3: Coherent Interfaces and Misfit Accommodation
Amending the Theory of Non-Cooperative Eutectoid Transformation: Insights from Phase-Field Simulations
Analysis of the Stability and Diffusion of Individual Vacancies Using the Vacancy Phase-Field Crystal Model
Anisotropy of the Solid-Liquid Interface Properties of the Ni-Zr B33 Phase
Applications of Charge Optimized Many-Body (COMB) Potentials to Problems in Surface and Interface Chemistry
Atomistic Modeling of Coarsening Resistance of Nanoprecipitates Induced by Ion Irradiation
Atomistic Modeling of Pre-Melted Grain Boundaries
Atomistic Simulation and Virtual Diffraction Characterization of Homophase and Heterophase Alumina Interfaces
Atomistic Simulations of Grain Boundary Mobilities in the Iron-Helium System
CFD Simulation of High Temperature Plasma Processing in Graphene Synthesis
Computational Study of the Stiffness of Asymmetric Tilt Boundaries in a Model Bcc Binary Alloy
Dependence of Solid-Liquid Interface Free Energy on Liquid Structure
Diffuse-interface Modeling of Crystallization in Organic Thin Films
Earliest Stages of Precipitation in fcc Al-Rich Alloys with Realistic Compositions
Effect of Alloying with Transitional Metals on the Deformation and Brittle-Ductile Behavior of bcc Fe and the Strength of Fe/MC (M=Ti, V, Nb, Mo) Interfaces
Elements Oxidation during Kinetic Behaviors of Vanadium-Extraction Process in 70t Converter
Establishment of Mg Diffusivity Database Using Diffusion-Multiple and CALPHAD Approaches
Evolution of Defects Near a Dislocation: Solutes and Vacancies in Nickel
First-Principles Calculations on the β1 Precipitate in Binary Mg Alloys
First-Principles Investigation on the Phase Stability in Tantalum Carbides
First Principles Study of the Charge Effect on Vacancy Diffusion Barriers in Alumina
Free Energy Calculation of the Mechanically Unstable but Dynamically Stabilized bcc Phase of Titanium
From Coherent to Incoherent Mismatched Interfaces: A Generalized Continuum Formulation of Surface Stresses
From Thermoelectrics to Superconductors: Advances in High-Throughput Accelerated Materials Development
G11: Energetics for Lead Migration Across Pt/Pb(Zr,Ti)O3 and Pt3Pb/Pb(Zr,Ti)O3 Interfaces: A Computational Study
G12: First-Principle Study of Vacancy-Mediated Diffusion of Poor Metals in hcp-Ti
G13: He Diffusion in Pure and Defected MgO Under High Pressure in Lower Mantle
G14: High-Throughput Ab-Initio Diffusion with the MAterials Simulation Toolkit (MAST)
G15: Electro-Thermo-Mechanical Properties and Defect Kinetics in {AxA’(1-x)}{ByB’(1-y)}O3 Ceramics
G16: First Principle Study on Energetic Stability for Mg-Based Long-Period Stacking Ordered Structures
G17: Molecular Dynamics Study of Structural and Transport Properties OF FeO-SiO2-V2O3 System
G18: Ab Initio Calculation of the Effect of Impurities on Antiphase Boundaries in Ni3Al
G19: Non-Random Topology of Grain Boundary Network and Its Effect on Grain Boundary Diffusivity
G20: Variant Selection of Grain Boundary α in Bi-Crystalline α/β Titanium Alloys
G21: Non-Destructive Boundary Migration Tracking during Coarsening and Subsequent Quantification of Boundary Dynamics
G22: First-Principles Study on Interface Cohesive Energy for Mo-Based Alloys
G23: First-Principles Calculations of Mg/MgO Interfacial Free Energies
G24: Simulation of Natural Gas Combustion Liftoff and Blowout Phenomenon in Blast Furnace
G25: Computational Modeling of Mixed Ionic Electronic Conducting (MIEC) Oxygen Separation Membrane
G26: Multiscale Modeling for Electrocatalytic Systems
G27: Catalytic Effect of Fe2O3, MnO2 and MgO on the Gasification Reaction of Biomass Char
G28: Microstructural Modelling of Dynamic Recrystallization during Friction Surfacing
G29: The Kinetics Test of Vanadium-Titanium Magnetite Iron Ore in Smelting Reduction
G30: Dissipative Particle Dynamics Simulation of the Rheology of Solid-Liquid Coexistence System in BF Slag
G31: Study of Combustion Property of Biomass Char/Coal Char Blended Char Based on Isothermal Thermogravimetry in O2/N2 Atmospheres
G32: Strengthen Reduction Process of Vanadium Titano-Magnetite Adding NaF under High Temperature
G33: Thermodynamic Analysis for Formation of Ti(C,N) in Blast Furnace and Factors Affecting TiO2 Activity
G34: A Modified Random Pore Model for Gasification Kinetics of Coal Char and Biomass Char
G35: Application of MIVM for Cu-Ni Alloy in Vacuum Distillation
G36: Thermodynamic Assessment of Ag-Zr and Cu-Zr Binary Systems
G37: Crystallization in Supercooled BCC-Vanadium, HCP-Zinc and FCC-Aluminum
G39: Solid-Like Clusters in Supercooled Liquid Fe: A Study of Molecular Dynamics Simulation
Grand-Canonical Thermodynamics of Grain Boundaries
Hydrogen Segregation to Vicinal Twin Boundaries in Nickel
Importance of Anharmonicity in fcc Metals: An Ab Initio Study
Influences of Solute Segregation on Grain Boundary Motion
Interstitial Solutes and Vacancies in -Fe: Early Stages of Precipitation
Investigation of Grain Boundary Triple Junction Energetics in Face Centered Cubic Materials
Materials Genome Approach to Computational Design of Nanostructured Thermoelectrics
Mathematical Simulation of Temperature and Stress History for Additive Manufacturing
Mechanisms of Thermally Damped Grain Boundary Motion, and Its Role in Low Temperature Abnormal Grain Growth
Modeling Molten Particle Impact on Solid Surfaces
Modeling of Ferrite-Austenite Phase Transformation
Molecular Structure and Ion Transport Near Electrode-Electrolyte Interfaces in Lithium-Ion Batteries
Numerical Analysis on the Multi-Physics Field in the ESR System with Vibrating Electrode
Numerical Simulation of Desulfurization Behavior in Gas-Stirred Ladles
Numerical Simulation of Precipitation Kinetics of Radiation-Induced Phases in Type 316 Austenitic Stainless Steels
On the Electric Field Developed during Metal Oxidation and the Self-consistency of Wagner Theory – Insights Learnt from Computer Modeling and Simulations
Optimized Phase Field Modeling for Concurrent Nucleation and Growth
Phase-Field Modeling of Electrochemical Crystal Growth in Li-Air Batteries
Phase Field Crystal Modeling as a Unified Atomistic Approach to Defect Dynamics
Phase Field Microelasticity Model of Dislocation Climb – Methodology and Applications
Physically-Based Modeling of Redox Reactions in SOFC Anodes: Optimizing Materials and Microstructures for Fracture Resistance
Predicting Low Thermal Conductivity Si-Ge Nanowires
Rapid Model Development in Phase Field Simulation
Rapid Prototyping of Phase Diagrams
Replica Exchange Wang-Landau Sampling: Pushing the Limits of Monte Carlo Simulations for Materials Science
Shear Accommodation in Dirty Grain Boundaries
Simulation of LiFePO4 Nanoparticle Microstructure with a Coupled Phase-Field, Elastomechanics and Surface Tension Model
Solute Cluster and Vacancy Interaction in Multicomponent Al Alloys
Step Free Energies Calculated in Atomistic Simulations by Thermodynamic Integration and Capillary Fluctuation Methods
Structure and Thermokinetics of Y-Ti-O Precipitates in Nanostructured Ferritic Alloys
Ten-Fold Speed Up of DFT: Improving k-point Integration
The Thermodynamics of Cottrell Atmospheres
Thermodynamic and Kinetic Simulations of DTEM-Based Rapid Solidification in Transition Metal Alloys
Thermodynamic Investigation on the LSM Perovskite CTE Behavior
Thermodynamics and Kinetics of Multivalent Energy Storage Materials from First-Principles
Thermodynamics, Anharmonicity, and the Metal-Insulator Transition in VO2
Using Sintering Aids in SPS of B4C with the Help from Computational Thermodynamics
VASPsol: An Implicit Solvation Model for Density-Functional Calculations

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