DOE OSTI · code-124191
Equilipy
Abstract
There is high demand for high-throughput calculations of phase equilibria based on the CALPHAD method (CALculation of PHAse Diagram). High-throughput calculations are possible through HPC, currently by a commercial program called Thermo-Calc. However, the number of nodes/processors are limited to the number of purchased license (16 processors per license). This program provides a toolkit for high-throughput calculations of phase equilibria by the CALPHAD method. The program is prepared for Python environment, so that it can be easily installed and used together with other open-source programs. The program can be run in supercomputer.
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Kwon, Sunyong [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division] (0000000292128823), Thibodeau, Eric, Plotkowski, AlexJ [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division] (0000000154718681), Yang, Ying [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division] (0000000164802254). 2024-03-15. Equilipy. https://doi.org/10.11578/dc.20240312.4
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