Structural stability of Ni-Mo compounds from first-principles calculations

Y. Wang, C. Woodward, S. H. Zhou, Z. K. Liu, L. Q. Chen

Research output: Contribution to journalArticlepeer-review

55 Scopus citations


The Ni-Mo alloy system is studied. In contrast to the existing Ni-Mo binary phase diagram that shows three stable compounds, β-Ni 4Mo, γ-Ni 3Mo, and δ-NiMo, it is determined that δ-NiMo is meta-stable at very low temperatures. It is also discovered that two additional compounds, Ni 2Mo and Ni 8Mo are stable at 0K.

Original languageEnglish (US)
Pages (from-to)17-20
Number of pages4
JournalScripta Materialia
Issue number1
StatePublished - Jan 2005

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys


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