e/a Determination for the transition metal element TM in Al-Cu-TM-Si (TM = Fe and Ru) approximants and B2-compounds by means of the FLAPW-Fourier method

Uichiro Mizutani, Ryoji Asahi, Tsunehiro Takeuchi, Hirokazu Sato, Oleg Y. Kontsevoi, Arthur J. Freeman

Research output: Contribution to journalArticle

12 Citations (Scopus)


By using the FLAPW-Fourier method, we could determine the e/a value for A1-Cu-TM-Si (TM = Fe and Ru) 1/1-1/1-1/1 approximants and several B2 compounds including CuZn, NiZn, NiAl, MnZn, and AlMg. The NiAl, NiZn and MnZn B2-compounds involving the transition metal element as a partner element are found to be no longer regarded as the 3/2 electron compounds. Moreover, we found that the e/a value is not uniquely assigned to a given transition metal element but depends on its surrounding environments. Hence, it is difficult to use it as a universal parameter in an alloy design.

Original languageEnglish
Pages (from-to)17-20
Number of pages4
JournalZeitschrift fur Kristallographie
Issue number1-2
Publication statusPublished - Apr 13 2009



  • Electron concentration
  • Hume-Rothery electron concentration rule
  • Phase stability

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Inorganic Chemistry

Cite this