Thermodynamic analysis of the Be-Mo binary phase diagram

Kazuyoshi Nakashima, Tatsuya Tokunaga, Hiroshi Ohtani, Mitsuhiro Hasebe

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


A thermodynamic analysis of the Be-Mo system has been carried out using the CALPHAD method. The formation energies of the four intermetallic phases of this system obtained from first-principles calculations were utilized to compensate for the lack of experimental information on the phase boundaries and thermodynamic properties of this binary system. The optimized thermodynamic parameters reproduced the characteristic features of the phase diagram quite well. Our first-principles calculations show that the stable BeMos phase may not have the Cr3Si-type cubic structure reported in a previous study, because of its lower stability. The first-principles calculations also imply that BeMo with a CrB-type orthorhombic structure may be the stable phase in the ground state.

Original languageEnglish
Pages (from-to)187-189
Number of pages3
JournalNippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals
Issue number2
Publication statusPublished - 2007 Feb
Externally publishedYes


  • Beryllium-molybdenum
  • Calculation of phase diagrams (CALPHAD)
  • First-principles calculations
  • Phase equilibria
  • Thermodynamic analysis

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys
  • Materials Chemistry


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