Structural Stability of Intermetallic Compounds: A Computational Metallurgical Approach

Abstract

The driving force behind the research reported here is the recognition that technological advances depend strongly on a thorough understanding of the thermodynamic, mechanical, and electronic properties of materials. These, in turn, depend on our predictive ability regarding these properties. Understanding the structure and stability of the phases of compounds and alloys is an area of vital importance to materials science and technology. Such an understanding is starting to emerge from our first steps into carrying out all-electron quantum mechanical investigations on materials of aerospace interest. Briefly put, our emphasis has been on obtaining an understanding of the effects of alloying on bonding, crystal structure and phase stability of structural materials and to use this information to help design new alloy systems — in close collaboration with experimental efforts at a number of laboratories. In this paper, a brief indication is given of the progress made in a number of illustrative areas.