Ab Initio Theory of the Ground State Properties of Ordered and Disordered Alloys and the Theory of Ordering Processes in Alloys

Abstract

AbstractWe review some of the advances in the calculation of the electronic structure and energetics of ordered and disordered alloys that hold out the possibility of obtaining, in thenot-too-distant future, an ab initio theory of ordering and phase stability in alloys. In particular, we focus on the calculation of the ground state properties of Ni3Al and discuss the competition between the Li2 and D022 ordered structures. We review the ab initio concentration functional theory of ordering developed by Gyorffy and Stocks and its application to the short-range-ordered solid-solution state in CucPd1-c alloys. Finally, we review the generalized perturbation method approach to calculation of multisite interchange potentials in Ni3Al, Pd3V, and Al3Ti and again discuss L12/D022 competition as well as antiphase boundary energies in Ni3Al.