1. Electronic and physical properties of the intermetallic compounds Al3Ti+X(X = Mn, Fe, or Cu)
- Author
-
Wang Chongyu, Hu Rongze, and Liu Senying
- Subjects
Chemistry ,Intermetallic ,General Chemistry ,Electronic structure ,Crystal structure ,Condensed Matter Physics ,Crystallography ,Tetragonal crystal system ,Lattice constant ,Tight binding ,Materials Chemistry ,C/AL ,Local-density approximation ,computer ,computer.programming_language - Abstract
Based on our structural model and a tight-binding Hamiltonian the electronic structure has been calculated by use of a recursion method (RM) for two models of the tetragonal DO 22 and the cubic Ll 2 crystal structure in Al 3 Ti + X ( X = Mn , Fe or Cu ) for contrast. The results show that the binary Al 3 Ti is stabilized in the DO 22 structure, and the alloying element (AE) X is found to strongly favor Al site and to promote the stability of the Ll 2 structure, in agreement with the experiment. The transform of the crystal structure from the DO 22 to the Ll 2 may be induced by the constriction of the lattice constant c and the elongation of the lattice constant a after the AE X replaces Al for the DO 22 . The result also shows that the Ll 2 structure in the Al 3 Ti + X alloys has the strong directional bonds which may cause the material to be brittle.
- Published
- 1994