Abstract
Theories of phase equilibrium have been successfully used to characterize the main contributions to alloy phase stability, the interpretation of complex and extensive experimental data and, in some instances, the prediction of metastable phases. At present, there is increased interest in the application of microscopic quantum theory in order to produce a reliable description of phase equilibrium and, in particular, phase diagrams. Here we discuss a first-principles statistical mechanics theory of alloy phase stability which incorporates the calculation of electronic total energies in the local density approximation, configurational entropies and vibrational modes into the total free energy of disordered systems and intermetallic compounds. Applications of the theory to the binary Ni-Al and ternary Ni-Al-Ti systems are given using the Linear Muffin-Tin Orbital method for the total energy calculations, the Cluster Variation method for the description of the configurational entropy, and the Debye-Gruneisen approximation for the vibrational modes.
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