Phase transitions in stable nanocrystalline alloys

Arvind R. Kalidindi, Christopher A. Schuh*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Scopus citations


Grain boundary segregation can reduce the driving force for grain growth in nanocrystalline materials and help retain fine grain sizes. However, grain boundary segregation is enthalpically driven, and so a stabilized nanocrystalline state should undergo a disordering process as temperature is increased. Here we develop a Monte Carlo-based simulation that determines the minimum free energy state of an alloy with a strong tendency for grain boundary segregation that considers both different grain sizes and a large solute configuration space. We find that a stable nanocrystalline alloy undergoes a disordering process where grain boundary segregated atoms dissolve into the adjacent grains and increase the grain size as a function of temperature. At a critical temperature, the single crystal state becomes the most preferred. Using this method, we are able to determine how the grain size changes as a function of temperature and produce equilibrium phase diagrams for nanocrystalline alloys.

Original languageEnglish (US)
Pages (from-to)1993-2002
Number of pages10
JournalJournal of Materials Research
Issue number11
StatePublished - Jun 14 2017


  • grain boundaries
  • nanostructure
  • phase transformation

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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