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

Cong Zhang, Xue Jiang, Ruijie Zhang, Xin Wang, Haiqing Yin, Xuanhui Qu, Zi-kui Liu

Research output: Contribution to journalArticle

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.

Original languageEnglish (US)
Pages (from-to)19-24
Number of pages6
JournalComputational Materials Science
Volume167
DOIs
StatePublished - Sep 1 2019

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Phase Equilibria
Phase equilibria
High Throughput
Thermodynamics
Throughput
thermodynamics
Solidification
files
solidification
computer programs
machine learning
Python
Software
Excel
Trial and error
commands
Chemical analysis
Phase composition
learning
Guidance

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

Zhang, Cong ; Jiang, Xue ; Zhang, Ruijie ; Wang, Xin ; Yin, Haiqing ; Qu, Xuanhui ; Liu, Zi-kui. / High-throughput thermodynamic calculations of phase equilibria in solidified 6016 Al-alloys. In: Computational Materials Science. 2019 ; Vol. 167. pp. 19-24.
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High-throughput thermodynamic calculations of phase equilibria in solidified 6016 Al-alloys. / Zhang, Cong; Jiang, Xue; Zhang, Ruijie; Wang, Xin; Yin, Haiqing; Qu, Xuanhui; Liu, Zi-kui.

In: Computational Materials Science, Vol. 167, 01.09.2019, p. 19-24.

Research output: Contribution to journalArticle

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