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About this Symposium
Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Sponsorship TMS: Chemistry and Physics of Materials Committee
TMS: Computational Materials Science and Engineering Committee
Stephen M. Foiles, Sandia National Laboratories
James R. Morris, Ames Laboratory
Raymundo Arroyave, Texas A&M University
Scope The ability to compute thermodynamic and kinetic properties and their effect on material response is rapidly transforming the field of materials science and engineering. Since 2001, this ongoing TMS symposium has highlighted advances in the tools and applications of computational thermodynamics and kinetics, covering from the atomic to macroscale, and including applications to materials design, synthesis, processing and service. This year we continue to welcome submissions relating to novel developments and applications of computational thermodynamics and kinetics methods, as well as the use of established computational thermodynamics and kinetics methods, to explore new phenomenon and materials. This symposium will cover topics that provide new insights into the properties of materials, expand our understanding of materials design, processing, and optimization, or guide the discovery of fundamentally new materials.

Topics of choice for this year include, but are not limited to:
• Advancements in computational techniques in thermodynamics and kinetics of defects, phase transformations, and microstructural evolution.
• Multiscale modeling and experimental validation of thermodynamics and kinetics, particularly associated with environmentally assisted fracture, i.e., corrosion, oxidation, grain boundary segregation and embrittlement.
• Computational modeling and experimental validation of processes driven by interfaces and grain boundaries.
Abstracts Due 07/17/2016
Proceedings Plan Planned: Supplemental Proceedings volume

3-D Phase-field Modeling of Electromigration-induced Damage in Polycrystalline Thin Films : Grain-boundary Slit Propagation and Hillock Formation
A Molecular Simulation Study of the Effect of Composition Gradients on Intermetallic Nucleation
A Non-Schmid Crystal Plasticity Finite Element Approach to Multi-scale Modeling of Nickel-based Superalloys
A One-Mode Phase-Field Crystal Model Quantified for Solid-Liquid Coexistence of FCC and HCP Metals
A Universal Discrete Dislocation Model for Thermal Activation and Diffusion-assisted Climb
Ab Initio Study of Point Defects in Heusler Alloys: Consequences for Magnetocaloric Properties
Accelerated Analysis of Beta Phase Ti-Nb-Al Ternary Diffusion via Optimization Fitting of Interdiffusion Coefficients in Three-Alloy Diffusion Multiples
Anharmonic Phonon Effects in Wurtzite and Zincblende GaN
Atomic Scale Modeling of Fe-Al-Mn-C Alloy Using Pair Models and Monte-Carlo Calculations
Automated Diffusivity Theory without Kinetic Monte Carlo: Solute Diffusivity from First Principles
B-11: Control Technique Study of Non-metallic Inclusions in Low Carbon Steel by Rare Earth Final Deoxidization
B-12: Developing Iridium-based Alloys as Effective Catalysts for Direct Ethanol Fuel Cells
B-13: Effect of Cooling Rate on Phase Transformation and Microstructure Evolution in a Large Size Forged Ingot of Medium Carbon Low Alloy Steel
B-14: First-principles Study on Interface Segregation for MoSi2-Mo5Si3 Pseudobinary Alloys
B-15: Formation and Control of CaS Inclusion in Gear Steel 20MnCr5
B-16: Kinetics of the α/γ Interface Migration in Fe-Mn and Fe-Ni Alloys
B-18: Modeling of the Molar Volume of the Al-Co-Ni-W System
B-19: Morphological Stability of Rods
B-20: Role of the Particle Morphology on the Zener Pinning Effect: A Phase-field Approach
B-23: The Environment Dependent Dynamic Charge Potential for III-V Materials
B-24: Thermodynamic Modeling of Al-Fe-Cr Ternary System
B-25: Thermodynamically Based Comparisons of GMCE Refrigerant Performance
B-9: A Mathematical Model for the Heat Preservation of Torpedo Ladle
Capillary-Mediated Interfacial Perturbation Fields: Their Exposure via Phase Field Equilibration
Comparison of the Phase-field Models to Predict the Recrystallization Kinetics
Computational Design and Optimization of Shape Memory Alloys for Solid State Cooling and Refrigeration
Computational Discovery of Novel Structural and Functional Heusler Compounds
Construction of Grain Boundary “Phase” Diagrams with Atomistic Simulation
Conversion of an Internal Freedom to Configurational Freedom by Cluster Variation Method
Defect Equilibria in Semiconducting Oxides under Thermodynamic Forces: Bulk and Interfaces
Defect Migration Using Atomistic-continuum Coupling
Design of Interfaces between Transition Metal Carbide and Nitride Precipitates and Matrix in Austenitic Steels
Developing the Third Generation of Calphad Databases - Modelling Al as a Case Study
Development of a Thermodynamic Database for a Co Based Superalloy for GT Vanes to Predict the Service Induced fcc-hcp Martensitic Transformation
Dissimilar Solid-Liquid Interface Free Energy and Anisotropy of Metals Using Molecular Dynamics Simulations
Effect of Bicrystallography on Thermal Resistance of Grain Boundaries
Effects of Magnetism on the Vibrational Entropy of Iron and Cementite
Evaluation of Silver and Tin Diffusion Mobility in Magnesium Alloys
First-Principles Calculations of Coherent Phase Equilibria and Short-Range-Order Hardening in the Alpha-Ti-O System
First-Principles Computational Study of Charged Vacancy Diffusion in Alpha-Al2O3 and Alpha-Cr2O3
First-Principles Evaluation of Ti2AlC-Cr2AlC Psuedo-binary Phase Diagram
First-principles/Phase-field Modeling of Equilibrium θ^' Precipitation in Al-Cu Alloys
Grain Boundary Segregation in Binary Alloys: A Diffuse Interface Model
Grain Growth in Thin Films as a Truly Three-dimensional Problem: A Simulation Study
Heat Transport at Interface in the Metal-Organic-Frameworks MOF-5
High Temperature Aluminum Alloy Development: Computational Thermodynamics and Kinetics
Interaction of Shear-coupled Grain Boundary Motion with Crack Studied by Molecular Dynamics Simulations
Joint Formation and Microstructural Evolution in the Microbumps of Three Dimensional Integrated Circuits (3DICs)
Kinetic Monte Carlo Enabled Modeling of Diffusion Assisted Plastic Deformation
Kinetic Monte Carlo Simulations of the Growth of Gold Thin Films
Kinetics of Phase Transformations Using Quasi-Coarse-Grained Dynamics Simulations
Kinetics Study of Thin Film Phase Transformation via Level-Set Method Simulation
Long-time Simulations of Cation Diffusion and Material Recovery in Disordered Gd2Ti2O7 Pyrochlore
Measurement of Diffusion Coefficients and Investigation on Precipitation in Mg-based Systems Using Diffusion Experiments
Metropolis-Hastings Algorithm for Bayesian Uncertainty Analysis of CALPHAD Model
Microstructural Pattern Formation during Eutectoid Transformation in Fe-Mn-C Steels: Phase-field Simulations
Microstructure Evolution and Deformation Behavior of Powder Materials during Sintering
Modeling Alloying Effects on Hydrogen Evolution Reaction Kinetics for Decelerated Magnesium Corrosion
MPMC Discrete Thermodynamic Simulations of Grain Growth in Nanotwinned Polycrystalline Films
Non-Schmid Effects on Dislocation Core Structure and Influence on Dislocation Mobility in Titanium
Nonlinear Elastic Effects in Phase Field Crystal and Amplitude Equations:Comparison to Ab Initio Simulations of bcc Metals and Graphene
Phonon Thermodynamics of Silicon
Piezoelectric Gold - Exploiting Mechano-Chemical Coupling at Interfaces for Designing Novel Functional Materials
Predicting Phase Behavior of Interfaces with Evolutionary Algorithms
Predicting the Evolution of He Precipitate Networks in Metals Using Phase-field Models
Quasiparticle Approach to Diffusional Atomic-scale Kinetics in Complex Structures
Single and Poly- Crystal Elastic Constants of Nickel and Ni-Hx Alloys at Finite Temperature from Experiments and First Principles Calculations
Stochastic Grain Boundary Dynamics in a DSC Model for Shear Coupling
Strong Interfacial Energy Anisotropy in the PRISMS-PF Phase Field Model Code
Surface Reaction and Transport in Oxides Formed on FeCrAl Alloys in High Temperature Nitridation Environments
Surface Stability of Austenitic Stainless Steel Alloys under Pressurized Water Reactor (PWR) Conditions
The Effects of Quantum Dynamics of Atomic Motion on Dislocation Mobility
Theory and Simulation of Quantum Dot Formation in Heteroepitaxialy Grown Thin Films under External Forces
Thermodynamic Models for the Design of Stable Nanocrystalline Alloys
Thermodynamic Stabilization of High Concentrations of Planar Faults in Near-stoichiometric NiTi Shape Memory Alloys
Thermotransport in Binary Liquid Alloys
Vibrational Entropy from Thermally-Driven Electronic Topological Transitions

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