Structural phase stability of Ti3Al under high pressure

Recently, the structural stability of the high temperature structural inter metallic Ti3Al has been investigated experimentally and a transition from t he DO19 to the DO24 structure has been reported. We have performed band str ucture calculations as a function of reduced volume by tight binding linear muffin-tin orbital (TBLMTO) method to look into these transitions to under stand their mechanisms in terms of its electronic structure. The mechanism of the DO19 to the DO24 Structure is understood to be due to shifting of th e Fermi energy into a valley in the density of states curve, thereby drivin g the system to a more stable structure.