On the Feasibility of AB Initio Calculations of Ordering Alloy Phase Diagrams

Abstract

ABSTRACTMany stable or metastable intermetallic phases useful to the alloy designer have crystal structures which are ordered superstructures of a parent disordered phase. A highly reliable statistical mechanical method (CVM) has now been developed for calculating such superstructure phase equilibria derived from say, the fcc parent lattice. To obtain phase diagrams, one needs certain physical parameters, such as effective pair interaction ratios. It is possible, in principle, to extract these parameters from band structure calculations in the coherent potential approximation (CPA), particularly from recently developed cluster-CPA techniques. If sufficient accuracy can be achieved, truly first-principles phase diagram calculations may soon become feasible.