First-principles-only CALPHAD phase diagram of the solid aluminium-nickel (Al-Ni) system

Theresa Davey, Nguyen Dung Tran, Arkapol Saengdeejing, Ying Chen

研究成果: Article査読

抄録

Phase diagrams obtained from first-principles have the potential to reduce time and expense by guiding experimental investigations for materials design applications. However, simply substituting all experimental data with calculated single phase quantities alone has generally shown limited success in the standard CALPHAD modelling of binary or multicomponent systems. In this work, the solid aluminium-nickel system is described using Bragg-Williams-Gorsky approximations in combination with order-disorder partitioning models, where all parameters are obtained directly from first-principles calculation without optimisation considering any phase diagram data. The resulting phase diagram reproduces all major features of the experimentally known phase diagram at a practical application level. This work demonstrates that by careful consideration of the Gibbs energy models and the accuracy of the first-principles calculation, it is possible to obtain a first-principles CALPHAD-type thermodynamic description without conventional optimisation based on experimental data.

本文言語English
論文番号102008
ジャーナルCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
71
DOI
出版ステータスPublished - 2020 12

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

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