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Meeting 2019 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Sponsorship TMS: Computational Materials Science and Engineering Committee
Organizer(s) Fadi Abdeljawad, Clemson University
Hesam Askari, University of Rochester
Emine Begum Gulsoy, Northwestern University
Joel Berry, University of Pennsylvania
Damien Tourret, IMDEA Materials Institute
Mohsen Asle Zaeem, Colorado School of Mines
James R. Morris, Ames Laboratory
Scope In recent years, computational thermodynamics and kinetics (CTK) techniques have been of high significance to the conceptual design and discovery of novel materials systems, and prediction of their properties. Ongoing since 2001, this TMS symposium has highlighted advances in CTK tools and techniques from the atomic to macroscale, and for applications ranging from materials discovery and design to synthesis and processing. This year, we continue to welcome submissions related to novel developments and applications of CTK techniques to explore and understand new phenomena and materials. This symposium will cover topics that continue to provide 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:
- Computational models exploring the thermodynamic and kinetic properties of materials defects
- Computational models of phase equilibria, non-equilibrium phase formations, transformations, and nano-/micro-structural evolution.
- Computational modeling exploring the thermodynamics and kinetics of processes in applications involving electrochemistry and thermoelectrics.
- Computational techniques for the calculation of diffusion, transport, and thermally activated processes for a wide range of applications, such as alloy design, microstructure control, multi-phase/multi-component systems.
- Thermodynamic and kinetic modeling approaches for materials discovery and design.
- Experimental studies for validation of thermodynamic and kinetic modeling approaches.

Abstracts Due 07/16/2018
Proceedings Plan Planned: Supplemental Proceedings volume

A First-principles Computational Study of Segregation of Sn and Si Solutes into Fully Coherent Cu {111} Twin Boundary
A Review on the Thermodynamic Stability of Perovskite Cathode Materials in Presence of Atmosphere Impurities for Application in Solid Oxide Fuel Cells
A Thermodynamically Consistent Phase-field Modeling Framework for Micro-elasto-viscoplasticity
Adiabatic Electron-Phonon Interactions in Vanadium and FeTi
Atomic-level Insight into Oxygen Adsorption on (hkl) Platinum Surfaces and Implications for the Reactivity in the Oxygen Reduction Reaction
Atomic-scale Phase Field Investigation of Ordering in Metamagnetic Shape Memory Alloys
Chemically Heterogeneous Transition Metal Dichalcogenide Monolayers under Strain: Bend, Shuffle, and Slip
Computational and Experimental Studies of Anharmonic Phonons in Cuprite
Computational Discovery of Novel Structural and Functional Heusler Compounds
Computational Study of Hydrogen Behavior in Long-term Dry Stored Spent Fuel Cladding
Computational Thermodynamics and Kinetics for Nuclear Applications at Idaho National Laboratory
Design and Discovery of Ceramic Matrix Composites by Assessment of Inverse Phase Stability and Microstructural Evolution
Developing Accurate Models of Phase Transformations from First-principles
DFT Study of C Diffusion in WC/W Interfaces Observed in WC/Co Tools after Ti-alloy Machining
Discovery and Design of Novel Materials for Energy Applications
Dislocation Climb and Jog Nucleation in Molecular Dynamics
Effect of Magnetic Fields on Microstructure Evolution
Estimation of Thermal Expansion Using Nonlinear Elasticity Theory
Experimental Investigations and Thermodynamic Modeling of the Al-Cr-Fe System
Finding the Zeta Phase
First-principle Studies of Charged Point Defects in Two-dimensional Semiconductors
First-principles Calculations of Factors Contributing to Non-dilute Impurity Diffusion Coefficients in Metals
First-principles Kinetic Monte Carlo Study of Temperature Effects on Pipe Diffusion in FCC Ni
Hydrogen Diffusion in HCP Iron: A First-principles Study
Interplay between Magnetism and Defects Properties in bcc Fe-Mn Alloys: From First Principles to Finite Temperatures
Introducing a Novel Concept of High Entropy Ceramic (HEC) by Using Computational Thermodynamics
Investigation of Al-Co-Fe and Al-Cu-Fe Phase Diagrams over the Whole Composition Range
Kinetic Monte Carlo Simulations of Structural Evolution of Additively Manufactured Materials
Kinetics Calculation and Analysis of AlN Precipitation in ML40Cr Steel Austenite
Mesoscopic Scale Models for Out of Equilibrium Microstructure Evolution
Modeling Mechanisms in Rapid Solidification Using Structural Phase Field Crystal Theories
Modeling of Volume Diffusion Controlled Phase Transformations in Multiphase Multicomponent Alloy Systems by Minimization of Gibbs Energy
Modeling the Widmanstštten lath Structure in Zr Quenched from the Beta Phase
Multi-cell Monte Carlo (MC)^2 Method for Phase Prediction in Multicomponent Alloys
Nanoprecipitate Structures in Driven Immiscible Ternary Alloy Systems
Near-α TRIP Titanium Alloy Design
New Helium Bubble Growth Mode at a Symmetric Grain-boundary in Tungsten: Accelerated Molecular Dynamics Study
O-3: Diffusion Kinetics of Vacancy in Hydrogen Environment: First-principles and Molecular Dynamics Modeling and Simulation
O-4: Effect of Substituted Atoms for Stacking Fault Formation in LPSO System
Origin of Phase Segregation in Irradiated High-entropy Alloys: Multi-scale Modelling from Ab-initio Hamiltonian and Experimental Validation in W-Ta-Cr-V System
Oxygen Diffusion in Zirconia with Kinetic Monte Carlo
Parallel Computing Enhanced Phase-field Method; GPGPU and OpenMP
Phase-field Model of Oxidation: Kinetics
Phase-field Modeling of Swelling and Fracture of Lithium-silicon Electrode Materials
Phase Equilibria and Kinetics of Sodium Superionic Conductors
Phase Transformations in Al Alloys Using Computational Thermodynamic and Kinetic Modeling
Phosphorus Effect on Vacancy-mediated Diffusion and Ordering Kinetics in Nickel Alloys
Physics of Point Defects and Defect Clusters in fcc and bcc Metals
Re-visit to Cu-Au First-principles Thermodynamics
Reassessment of Zn-rich Corner Phase Diagrams in the Zn-Fe-Al Ternary System
Simulated Hydrogen Diffusion in Nickel Grain Boundaries
Soft Phonon Modes as a Predictor of Structural Grain Boundary Phase Transformations?
Solute-dislocation Interactions in Mg from First Principles: < c+a > and Twinning Dislocations with Flexible Boundary Conditions
Stabilization of Intermetallic Precipitates against Coarsening through Interface Angineering: A Phase-field Study
Study of Dendrite Growth under Forced Convection in Superalloy Solidification by Multiphase-field Coupled Lattice Boltzmann Method
Tensile and Thermal Creep Behavior of a Novel Copper Alloy for Fusion Energy Applications
The Effect of Solute Concentration on the η Phase Formation in Ni Based Superalloys
The Formation and Structure of Fe-Mn-Ni-Si Solute Clusters and G-phase Precipitates in Steels
The Thermodynamic and Kinetic Effects of Microalloying Elements in Al-Cu Alloys
Theoretical Calculation of Thermodynamic Properties of Liquid Transition-metal Alloys with Perturbation Theory
Thermodynamic and Kinetic Descriptions of Multicomponent Crystals
Thermodynamic Design of Dual Phase Steels within an Information-fusion Framework
Thermodynamics and Coarsening of Solid Sn in Pb-Sn Liquid Mixtures Using Hybrid Molecular Dynamics and Monte Carlo Simulations
Thermodynamics and Kinetics of Noble Gas Atoms in bcc Transition Metals
Thermotransport and Thermodynamics in Ternary Liquid Alloys
Three-dimensional Modeling of Bubble-dendrite Interactions under Microgravity and Terrestrial Conditions
Toward Equilibrium
Trends in Stability and Mechanical Response of Metallic Glasses
Understanding of D022 Ordering and Stability of Cu3Al Phase in Cu-Al Binary Alloys
Universal Correlation between d-band Bimodality and Solute-defect Interactions in bcc Refractory Metals

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