Fully coupled segregation and precipitation kinetics model with ab initio input for the Fe-Au system

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Authors

External Organisational units

  • Materials Center Leoben Forschungs GmbH
  • Institute of Physics of Materials of the Academy of Sciences of the Czech Republic
  • Institute of Materials Science and Technology

Abstract

For designing new and improved materials, predictive modeling of precipitation and segregation kinetics is required. So far, no modeling approach is available that couples precipitation with ab initio segregation data. We derive the mathematical basis for a model to describe segregation and precipitation kinetics with grain boundary segregation energies obtained from ab initio simulations. The model is implemented rigorously and validated with experimental data on a Fe-Au system from literature.

Details

Original languageEnglish
Article number118577
Number of pages11
JournalActa materialia
Volume244.2023
Issue number1 January
Early online date29 Nov 2022
DOIs
Publication statusPublished - 1 Jan 2023