A first-principles phase field method for quantitatively predicting multi-composition phase separation without thermodynamic empirical parameter

Swastibrata Bhattacharyya, Ryoji Sahara, Kaoru Ohno

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

To design tailored materials, it is highly desirable to predict microstructures of alloys without empirical parameter. Phase field models (PFMs) rely on parameters adjusted to match experimental information, while first-principles methods cannot directly treat the typical length scale of 10 μm. Combining density functional theory, cluster expansion theory and potential renormalization theory, we derive the free energy as a function of compositions and construct a parameter-free PFM, which can predict microstructures in high-temperature regions of alloy phase diagrams. Applying this method to Ni-Al alloys at 1027 °C, we succeed in reproducing evolution of microstructures as a function of only compositions without thermodynamic empirical parameter. The resulting patterns including cuboidal shaped precipitations are in excellent agreement with the experimental microstructures in each region of the Ni-Al phase diagram. Our method is in principle applicable to any kind of alloys as a reliable theoretical tool to predict microstructures of new materials.

Original languageEnglish
Article number3451
JournalNature communications
Volume10
Issue number1
DOIs
Publication statusPublished - 2019 Dec 1
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Physics and Astronomy(all)

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