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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 Computational Design of High Entropy Alloys: CALPHAD and Atomistic Simulation
Author(s) Won-Mi Choi, Byeong-Joo Lee
On-Site Speaker (Planned) Byeong-Joo Lee
Abstract Scope High-entropy alloys (HEAs) are attracting an explosive academic interest with promising and unique properties as structural materials. Particularly, the CoCrFeMnNi HEAs are reported to possess an excellent balance between strength and ductility, corrosion resistance and thermal stability. However, the materials property of the equiatomic CoCrFeMnNi alloy can be further improved by adjusting the composition or introducing new elements. In the present talk, an alloy design procedure to improve the strength of the alloy will be outlined. The CALPHAD computational thermodynamics technique is used to predict the fcc single phase region in the multi-component system. Atomistic simulation based on a newly developed (semi-)empirical interatomic potential is used to estimate the effect of individual elements on the critical resolved shear stress of multi-component fcc alloy crystals. An experimental validation of the computational approaches will also be presented.
Proceedings Inclusion? Planned: Supplemental Proceedings volume


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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
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First-principles Calculation of Self-diffusion of Oxygen in Zirconia
High-throughput CALPHAD and its Applications in Materials Design
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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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