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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 Software Tools for High-throughput CALPHAD from First-principles Data
Author(s) Axel van de Walle, Ruoshi Sun, Qijun Hong, Sara Kadkhodaei
On-Site Speaker (Planned) Axel van de Walle
Abstract Scope An array software tools facilitating the automated construction of thermodynamic databases from first-principles data is presented, with a special focus on methods based on the special quasirandom structures (SQS) formalism and on methods designed to handle the common problem of the mechanical instability of “virtual” phases (e.g. fcc W). The software tools rely on a pre-generated, but extensible, database of SQS covering over 30 common intermetallic phases with single or multiple sublattices. Perturbative corrections for short-range order are also included. A key aspect of the process is a formal computational method to calculate the formation energies of mechanically unstable phases that is consistent with SGTE data regarding such phases. The presented tools should prove useful to extend existing high-throughput efforts in the direction of non-stoichiometric phases at finite temperatures. An example of application to the design of a viable rhenium substitute for the aerospace industry is given.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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Thermodynamic and Kinetic Modeling of Solidification and Precipitation Microstructure in Magnesium Alloys
Thermodynamic Calculation of Aqueous Phase Diagrams
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