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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
Presentation Title Serving up CALPHAD Data to Build Better Databases and Design New Materials
Author(s) Carelyn E Campbell
On-Site Speaker (Planned) Carelyn E Campbell
Abstract Scope Multicomponent multiphase CALPHAD descriptions rely on a variety of experimental and computational data. The expansion of CALPHAD-based models to more phase-based properties and integration with more mechanistic material property models requires greater accessibility to experimental and computational data. Different aspects of this data infrastructure are under development and will be discussed. File repositories make it easy to share completed work, such as a CALPHAD functional description. Schema-based repositories enable the user to search for data associated with specific conditions and compositions. The “PhaseData.nist.gov” repository allows users to explore, re-use, and contribute a variety of phase-based data, including phase transformation temperatures, lattice parameters, thermal expansion, elastic constants, and diffusion coefficients and compositions profiles. An application programing interface associated with the repository also facilitates automated data searches, retrieval and transformation. The ability to transform these data to other formats that can be used by CALPHAD-based software tools offers many exciting opportunities.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

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
Automated Solute Diffusivity from First Principles
Automating First-principles Calculations of Point Defects
Calphad in FCC High Entropy Alloys: From Binary Alloys to Multi-principal-component Alloys
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 Calculation of Aqueous Phase Diagrams
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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