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

Shun Li Shang, Yi Wang, Yong Du, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

28 Scopus citations


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
Issue number5
StatePublished - May 2010

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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