High-throughput thermodynamic calculations of phase equilibria in solidified 6016 Al-alloys

Abstract

In the present work, high-throughput calculation (HTC) method is performed to obtain the phase equilibria of solidified 6016 Al-alloys. The calculations of primary phase fraction, precipitates fraction and phase composition are realized based on the Scheil-Gulliver solidification model of Thermo-Calc software, and the entire composition ranges of standard 6016 Al-alloy is taken into account. A Python-based program called Automatic Execution and Extraction Tasks (AEET) is developed, it automatically generate the commands of calculations, execute the Thermo-Calc software and then extract the key data of output files. The obtained results are listed in an Excel file, which is convenient for the subsequent visualization analysis and machine learning. Several criteria are combined to filter the appropriate compositions of industrial 6016 Al-alloys, providing a valuable guidance to the experimentalists and avoiding unnecessary trial-and-error tests. This HTC approach is not limited to the solidification modelings; it can be extended to any kinds of thermodynamic and kinetic calculations.