Theoretical study of phase stability in LaNi5-LaCo5 alloys

Marcel Sluiter, Manabu Takahashi, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)


The phase stability of LaNi5-LaCo5 alloys with the CaCu5 type crystal structure (P6/mmm) has been investigated from first principles, The alloy is computed to form a continuous solid solution. Ferromagnetism increases with Co concentration, in accordance with experimental observations. It is found that Co impurities in LaNi5 have a strong preference for the three-fold degenerate non-basal sites (Ni-II, 3g). This preference persists at high temperatures, as has been observed in actual alloys by neutron scattering. The softness in the c direction is shown to increase with increasing Co concentration in the alloy.

Original languageEnglish
Pages (from-to)90-97
Number of pages8
JournalJournal of Alloys and Compounds
Issue number1-2
Publication statusPublished - 1997 Feb 15


  • Electronic total energy calculations
  • La-Co-Ni alloys
  • LaNi
  • Metal hydrides
  • Phase diagram


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