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About this Symposium
Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Sponsorship TMS Materials Processing and Manufacturing Division
TMS Structural Materials Division
TMS: Chemistry and Physics of Materials Committee
TMS: Computational Materials Science and Engineering Committee
Organizer(s) Elif Ertekin, University of Illinois
Shawn P. Coleman, U.S. Army Research Laboratory
Brent Fultz, California Institute of Technology
Richard G. Hennig, University of Florida
Suveen Nigel Mathaudhu, University of California, Riverside
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, 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:
- Computational modeling exploring the thermodynamics and kinetics of heterogenous chemical reactions at surfaces and interfaces, with a focus on electrochemistry and catalysis.
- Computational techniques to model extended timescales to understand the kinetics of microstructure evolution and secondary phase transitions.
- Developments in computational techniques for the thermodynamics and kinetics of diffusion, defect properties, and phase transformations in materials
- Thermodynamic and kinetic modeling approaches for materials discovery and design
Abstracts Due 07/16/2017
Proceedings Plan Planned: Supplemental Proceedings volume
PRESENTATIONS APPROVED FOR THIS SYMPOSIUM INCLUDE

A First-principles Investigation of Various Vibrational Entropy Contribution Methods on Self-diffusion Coefficient Calculations in FCC and BCC Metals
A Novel Mechanism for Order Patterning in Alloys Driven by Irradiation
A Phase Field Theory Based Study of the Role of Microalloying Elements in Determining the Microstructural Stability of Al-Cu Alloys
A Sharp Interface Phase Field Method
A Simple Local Expression for the Prefactor in Transition State Theory
Ab Initio Molecular Dynamics Simulation of Transport in Al-Si Binary Liquids
Advances in Computing Charge Carrier Dynamics from First Principles
Anharmonic Phonons in Low-symmetry FeGe2 at the Paramagnetic Phase
Application of Limited Solubility Model for Predicting Physicochemical Properties in Ternary Systems with Miscibility Gap
Coarsening Kinetics of Bicontinuous Microstructures via a Diffusion-controlled Monte Carlo Model
Compare the Energies of Different Oxofuoraluminium Structures in Aluminium Production Process
Computationally Tractable Methods for Studying the Roles of Water Molecules on Aqueous Phase Heterogeneous Catalysis
Density Functional Theory Study of Oxygen Reduction Reaction on Non-precious Transition Metal/Nitrogen Doped Carbon Electrocatalysts
Design of Novel Functional Materials Using the Capabilities of the Materials Project
Developing Ab-initio Models for Precipitation in Alloys
Development of a Mg Mobility Database Using Diffusion Multiples and Liquid-solid Diffusion Couples
Effect of Melt Composition on Morphological Evolution during Liquid Metal Dealloying
Effect of Precipitate Characteristics on the Sensitization of Austenitic Stainless Steels
Effects of Simultaneous Pressure and Temperature on the Stability of Silicon24
Efficient and Accurate Computation of Melting Temperatures and Enthalpies and Entropies of Fusion from Ab Initio
Extension of the Stability Range of Tau-10 Phase in Al-Fe-Si Alloy: Cluster Expansion Approach
First-principles Calculations of Bulk and Interfacial Thermodynamic Properties for Al-Li and Al-Cu-Li Alloys
First-principles Calculations of Non-dilute Solute Diffusion Coefficients in the Ag-Au System
ICME Design of High-performance Materials with Computational Materials Science
Interface Co-segregation of Additive Elements for MoSi2-Mo5Si3 Pseudobinary Alloys: A First-principles Study
Interface Stability between Yb14MgSb11 and Ni Electrode: A Combined Study from First-principles Phonon Calculations, Thermodynamic Modeling, and Experiments
Investigation of the Effect of Sintering Aids and Impurities on the Sintering of B4C by Applying the CALPHAD Approach
Investigation of the Thermodynamic Stability of LSM-YSZ Mixture by Applying the CALPHAD Approach
Manganese Influence on Equilibrium Partition Coefficient and Phase Transformation in Peritectic Steel
Mathematical Modeling on the Fluid Flow and Desulfurization during KR Hot Metal Treatment
Nanophononic Metamaterial: Severe Thermal Conductivity Reduction by Non-scattering Resonance Hybridizations
Non-harmonic Modeling of Materials
Numerical Evaluation of Ionic Conducting Properties of SrTi1-xFexO3-δ Solid Solutions
Optimization of Thermo-mechanical Properties of Alloy Systems via a Computational Strengthening Model
Oxygen Diffusion around (10-12) Twin Boundary in Ti
Oxygen Off-stoichiometry and Defect Entropies in Solar Thermochemical Water Splitting Materials
Phase Field of Modeling of Pore Annihilation in Nickel-base Superalloys during Hot Isostatic Pressing
Point Defects in Concentrated Alloys : Distributions of Properties
Point Vacancy Affects on Ni/Al Nanolaminate Interface Diffusion and Combustion
Quantitative Evaluation of Interaction between Grain Boundary and Second-phase Particle at the Coherent Interface
Secondary Phase Dissolution in Al Alloys Using DICTRA Models
Simulation of Grain Boundary Migration and Phase Transformation in Metals with Overdamped Langevin Dynamics
Supersonic Phasons Observed in Fresnoite
Thermal Magnon-phonon Interaction in Pd3Fe
Thermodynamic Analysis of Substitutional and Interstitial Ti Alloys
Thermodynamic Stabilization of Precipitates through Interface Segregation: Chemical Effects
Thermoelectric Enhancement in Hybrid Ordered/Disordered Metamaterials via Phonon Localization and Band Anticrossing
Thermolab: A Matlab Toolbox for Experimenting Computational Thermodynamics
Towards Accurate First Principles Energetics in Transition Metal Compounds
Transition Process from BCT Martensite to η Phase during Tempering in Fe-C Alloy
Void Superlattice Formation: Symmetry and Lattice Parameter Selection


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