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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 Diffusion Kinetics in Complex Systems – the Materials-genome Approach
Author(s) John Alf Lennart Agren
On-Site Speaker (Planned) John Alf Lennart Agren
Abstract Scope Since CALPHAD was launched in the early 70s it has developed into a powerful tool for science and engineering and it has been argued that it is the first materials genome. It is the most efficient method to combine various pieces of information; experiments, empirical knowledge and ab-initio calculations. The extension to diffusion kinetics in the 90s has developed from simple substitutional-interstitial alloys to complex phases such as intermetallics and oxides. It has recently been combined with CALPHAD thermodynamics to analyze e.g. high-entropy alloys, cemented carbides and high-temperature oxidation as well as materials design in general. This talk will give a brief background and discuss some issues in more detail and illustrate some contributions of Zi-Kui Liu.
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 Zhijun Wang C T Liu
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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