Correlation between electronic structure, mechanical properties and phase stability in intermetallic compounds

Abstract

From the detailed electronic structure studies on intermetallic compounds, it has been found that these materials have low heat of formation and large glass-forming ability, if the Fermi level falls on the peak in the density of states (DOS) curve. On the other hand, if theE F falls on the pseudogap in the DOS curve, the ordering energy will be larger and the system prefers to form an ordered alloy. The first principles electronic structure calculations performed on Ni3Al show that it is possible to vary the filling of bonding, nonbonding and antibonding states in the DOS curve and this in turn shows gradual structural transformation as well as formation of multiphases by ternary alloying. Possibilities of tailoring the properties of materials by tuning the Fermi level is discussed in this paper.