反応焼結による新しいAl-Ti-N系合金の作製(第3報)

L1₂構造のAl₃Ti相の生成機構の検討

抄録

The mechanism of the crystal structure transformation of Al₃Ti from DO₂₂ to a high symmetry Ll₂ by the addition of Cr, Mn or Ni was investigated using the DV-Xα molecular orbital calculation. The calculation suggested that Ti atoms were able to locate at the 2nd neighbor sites of Ti atoms by substituting of Cr. Mn or Ni atoms for a part of the Al atoms which were at the 1st neighbor sites of Ti atoms. This is the reason for the formation of the Al₃Ti with the Ll₂ crystal structure by the addition of Cr. Nn or Ni.