Entropy favored ordering: Phase stability of Ni3Pt revisited by first-principles

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Abstract

Ni3Pt holds great importance for the development of new thermal barrier coatings and Ni-base superalloys. Considerable experiments and cluster expansion predictions based on first-principles calculations lead to a long-standing belief that the ground state of Ni3Pt is the γ′ phase with L12 structure. In contrast to this belief, our first-principles calculations predict that the ground state of Ni3Pt at 0 K is the ferromagnetic γ″ phase with DO22 structure. Based on first-principles phonon calculations, we find that the phase stability between γ′ and γ″ can be reversed around 413 K mainly due to the vibrational entropy.

Original languageEnglish (US)
Pages (from-to)961-964
Number of pages4
JournalIntermetallics
Volume18
Issue number5
DOIs
StatePublished - May 1 2010

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All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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