Electronic structure and B2 phase stability of Ti-based shape-memory alloys

In order to further search a correlation between electronic structure and t he B2 phase stability of TiM binary alloys with M = Fe, Co, Ni, Pd, Pt, Au, Cu, and Ag, we perform a first-principles calculation using a tight-bindin g linear muffin-tin orbital method. A "correlation parameter'' of the densi ty of states (DOS) of electron, which reflects the shape properties of DOS, is introduced. It is found that using the parameter coupling the overlappi ng occupancies of DOS's and lattice constants, the phase stability of the B 2 structure in these alloys can be described very well. Our conclusions are also confirmed by a comparison with the difference charge-density map. In addition, the temperatures of Martensitic phase transformation of these all oys are calculated and are found to be comparable with the experimental. [S 0163-1829(99)07347-6].