An approach for a broad search of new compound using the first principles calculation; AB type binary and quaternary intermetallic-alloy

Seiji Miura, Satoshi Takizawa, Kenji Ohkubo, Tetsuo Mohri

Research output: Contribution to journalArticlepeer-review


In order to search stable intermetallic compounds in a broad composition area in ternary, quaternary and higher-order systems, it is effective to utilize the calculation of formation enthalpy for screening prior to the experimental study. As the number of candidates is tremendously large for ternary and quaternary alloys, an augmented-spherical-wave (ASW) method was employed for fast calculation. To evaluate the accuracy of the calculation, the formation enthalpy of B2, L1 0 and B19 structures of 99 equi-atomic compounds are estimated, and the most stable structure for each alloy is compared with the literature. It is found that 75% of the reported structures are predicted by the calculation results, and B19 structure tends to be evaluated less stable than L1 0 structure. The formation enthalpy of Heusler-like structure with Co-Fe-Ti-Zr equi-atomic quaternary composition is also estimated and this quaternary compound is unstable comparing with the estimated formation enthalpy of binary B2-CoFe, CoZr, FeTi and FeZr. An experimental study revealed there is a phase near the composition of the quaternary compound, but the structure is Laves-C14 Fe 2Zr, neither the Heusler type nor bcc-based structure. It is concluded that the combination of ASW calculation and the experimental study is suitable for a broad search of compounds with relatively symmetric structure.

Original languageEnglish
Pages (from-to)860-868
Number of pages9
JournalNippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals
Issue number10
Publication statusPublished - 2007 Oct


  • Augmented-spherical-wave (ASW)
  • Intermetallic compounds
  • Quaternary phase diagram

ASJC Scopus subject areas

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


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