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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Award Symposium: Computational Thermodynamics and Its Implications to Kinetics, Properties, and Materials Design
Sponsorship TMS Functional Materials Division
TMS Materials Processing and Manufacturing Division
TMS: Alloy Phases Committee
TMS: Computational Materials Science and Engineering Committee
TMS: Integrated Computational Materials Engineering Committee
Organizer(s) Suveen N. Mathaudhu, University of California, Riverside
Michael C. Gao, National Energy Technology Laboratory
Chelsey Z. Hargather, New Mexico Institute of Mining and Technology
Richard G. Hennig, University of Florida
James Edward Saal, Citrine Informatics
Dongwon Shin, Oak Ridge National Laboratory
Scope Thermodynamics is a science concerning the state of a system when interacting with the surroundings. Computational thermodynamics enables quantitative calculations of thermodynamic properties as a function of both external conditions and internal configurations and empowers the new materials research paradigm of integrated computational prediction and experimental validation approaches. The central constituent of computational thermodynamics is the modeling of the thermodynamic description of individual phases in the complete space of external and internal degrees of freedom. Over the past 40 years, the CALPHAD modeling of thermodynamics has proven to be a successful approach applicable to complex multicomponent materials. Integration with first-principles calculations based on density functional theory, which is capable of predicting electronic structures of atomic interactions, have further significantly enhanced the efficiency and robustness of thermodynamic modeling.

Computational thermodynamics plays a central role in materials design, integrated computational materials engineering (ICME), and the Materials Genome Initiative (MGI). Two important contributions of computational thermodynamics are to predict the phase stability of a system under given conditions and provide driving forces for internal processes in a system so the evolution of such internal processes can be quantitatively simulated. Furthermore, as first and second derivatives of the free energy with respect to system variables, many physical properties can be calculated such as thermal expansion and elastic properties. Additionally, through the mapping of the energy landscape in the framework of computational thermodynamics, a broad range of properties can be predicted and modeled such as diffusion coefficients, interfacial energy, and dislocation mobility. Applications of these new capabilities include improvements in the understanding of atomic interactions and the role of alloy elements and trace additions on phase stability and phase transformation behavior; improvement of existing materials for enhanced performance; and the design and development of new materials for an optimal combination of properties.

The focus of this symposium is to assess the state of the art in computational thermodynamics for predictions and modeling capabilities and to identify the key steps needed to make further progress. Abstracts are invited which contribute to the above themes with critical appraisals of the strengths and weaknesses of various approaches for specific properties and applications. Case studies involving the use of computational thermodynamics to study practical problems are welcomed along with studies involving both advanced experimental work and state-of-the-art modeling approaches.

Submission of abstracts to the Hume-Rothery Symposium is by invitation only.
Abstracts Due 07/16/2017
Proceedings Plan Planned: Supplemental Proceedings volume

A Study of (Ti-6Al-4V)-hydrogen Phase Diagram and its Application in Engineering Microstructures of Ti Alloys
Accurate Energetics beyond the Semilocal Density Functional Theory: Focusing on Transition Metal Disulfides and Cu2ZnSnS4-related Sulfides
Alloy Design as the Solution to a Continuous Constraint Satisfaction Problem
Anharmonic Phonons in Cuprite
Automating First-principles Calculations of Point Defects
CALPHAD, Are We There Yet?
Challenges to Predictive Kinetics in Complex Dislocation Energy Landscapes
Computational Design of High Entropy Alloys: CALPHAD and Atomistic Simulation
Computational Thermodynamics in the Y-Si-C-H-O System
Computational Thermodynamics of Materials and Its Applications
Computational Thermodynamics: Humans and Machines
Density Functional Theory Applied to Alloy Phase Stability and Transformations – Is it Worth it?
Diffusion Coefficients of Alloying Elements in Dilute Mg Alloys from First-principles: A Comparative Study of 8-frequency Model, 13-frequency Model, and Kinetic Monte Carlo
Diffusion Kinetics in Complex Systems – the Materials-genome Approach
Exploration of Large Ab Initio Data Spaces to Design Structural Materials with Superior Mechanical Properties
First-principles Calculation of Self-diffusion of Oxygen in Zirconia
High-throughput CALPHAD and its Applications in Materials Design
Mass and Heat Diffusion and Thermotransport in Liquid Alloys
Materials Genomics: From CALPHAD to Flight
Mixed-space Approach to Phonons for Polar Materials and its Connection with the Calculations of Seebeck Coefficient
Rapid and Systematic Data Collection for Computational Thermodynamics and Kinetics
Scattering Study of Phonon Confinement in Group IV Materials
Semi-automated CALPHAD Modeling of Alloy Systems
Serving up CALPHAD Data to Build Better Databases and Design New Materials
Software Tools for High-throughput CALPHAD from First-principles Data
Solute-induced Solid-solution Softening and Hardening in BCC Tungsten
Strengthening Mg by Self-dispersed Nano-lamellar Faults
The Application of Computational Thermodynamics to Design Reactive-element Doped High-temperature Alloys: Hf Additions to NiCrAl
The Application of Computational Thermodynamics to the Cathode-electrolyte in Solid Oxide Fuel Cells
The Future of Aerospace Applications of Additive Manufacturing: Opportunities, Optimization and Modeling
Thermodynamic and Kinetic Modeling of Solidification and Precipitation Microstructure in Magnesium Alloys
Thermodynamic Modeling of the History of 3.45-billion-year-old Meteorites
Thermodynamic Theory of Mechanical Destrain
Thermodynamics of Metal Hydroxide Vapors: Leveraging Theory and Experiment
Thermodynamics of Some Liquid Alkali Metals
Vibrational Entropy Effects on the Phase Diagrams of Nanostructured Thermoelectrics

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