On the stability of random and intermetallic phases of LiAl alloys

The authors investigate the structural stability of the various random and intermetallic phases observed in the experimental phase diagrams of the LiAl system. A second-order pseudopotential theory is used in conjunction with the virtual crystal approximation to describe the structural energies of the random substitutional alloys. On the other hand the authors employ the augmented-spherical-wave (ASW) method on the same footing to calculate the total energies for the corresponding ordered phases. Even though these two methods are based on entirely different approaches, it is interesting to examine their separate roles in explaining the relative stability of different phases of LiAl alloys.