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Meeting 2020 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Symposium: Thermodynamics, Phase Equilibria and Kinetics for Materials Design and Engineering
Presentation Title First-principles Thermodynamics of Refractory Alloys and their Oxides
Author(s) Anton Van der Ven, Naga Sri Harsha Gunda, Anirudh Natarajan
On-Site Speaker (Planned) Anton Van der Ven
Abstract Scope Alloys containing group IV, V and VI refractory elements exhibit a rich variety of phases and intermetallic compounds. Refractory elements are unique in the way they interact with carbon, nitrogen and oxygen. Elements such as Ti, Zr and Hf are capable of dissolving very high concentrations of oxygen as interstitial species. Though not as extreme, other refractory elements such as V, Nb and Ta are also able to dissolve non-negligible concentrations of C, N and O. The ease with which refractory elements can dissolve interstitial species complicates experimental characterization of phase stability of refractory alloys. First-principles statistical mechanics approaches are able to shed light on the effect of dissolved interstitial species on phase stability and short-range ordering phenomena. In this talk we will describe how variations in oxygen chemical potentials can dramatically alter the phase diagrams of alloys containing refractory elements, even under reducing conditions.
Proceedings Inclusion? Undecided

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Hexagonal Close Packed Multi-principal-element Alloy Identified Computationally
Alloys, Processing, Applications, Models and Software: The Wide Domain of Gibbs Energies Sets Giving Impulse to Invention
Application of Calphad-based Computational Tools to Alloy Development for Additive Manufacturing
Calphad Applications and Challenges in Gas Turbine Coatings
CALPHAD Databases for Co-based Alloys
Computational Thermodynamics in Microstructure Modelling and Beyond
Developing CALPHAD Databases for Thermophysical Properties of Metals and Alloys
Development of a Comprehensive Diffusion (mobility) Database for Lightweight Magnesium Alloys
Diffusion Mobilities in Co-Ni-Al-Cr System
First-principles Thermodynamics of Refractory Alloys and their Oxides
How Can the CALPHAD Method Do Better?
Improvement of a CALPHAD Database for the Development of Next Generation TiAl Alloys by Targeted Key Experiments on High-temperature Phase Equilibria – The EU Project Advance
Industrial Applications of Thermodynamic and Kinetics Modeling
Interaction of Moving Grain Boundaries with Solutes in Alloys
Materials Property Databases Developed by the CALPHAD Approach and Their Applications in Materials Design
Measurements of Thermophysical Properties of Metals and Alloys as Input for Computational Thermodynamics
On the Intrinsic Alloying Behavior in the A and M Sublattices of MAX Phases
On the Next Generation of Thermodynamic CALPHAD Databases
Phase Equilibria and Interfacial Migration in Stressed Solids
Phase Equilibria in High-entropy and Complex-concentrated Alloys
Selected Observations of Microstructural Development in Additively Manufactured Metallic Alloys
The Application of Metastable Equilibria in the Analysis of Transformation Behavior
The Third Generation of CALPHAD Descriptions: Case Studies on Al-C and W-C
Thermodynamic Assessment of the Fe-B and Fe-B-C- Systems
Thermodynamic Modeling of Precipitates of Topologically Close-packed Phases
Thermodynamics at Equilibrium and Non-equilibrium – Genomic Tools for Materials Design
Tomorrow fcc Ordering Model
William Hume-Rothery Award Lecture: Phase Diagrams, Computational Thermodynamics and CALPHAD

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