Abstract
A tight-binding recursion scheme, coupled to the linear muffin-tin orbital method, is used to study the chemcial bonding and thermodynamical properties of Ni-Al-X bcc alloys, where X denotes solute elements such as Mn, Fe, and Co. The electronic structures are calculated by tridiagonalizing a tight-binding Hamiltonian using the continued fraction technique. The authors estimate the effective pair (cluster) interaction energies VNi-Al VAl-X and VAl-x using the direct configurational averaging method and discuss the effects of the ternary solute atoms on the thermodynamical properties of the Ni-Al-X alloys, using the cluster variation method. The effective pair interaction energies are calculated by averaging over a small number of randomly generated configurations.
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