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Electronic structure, thermodynamic and thermal properties of Ni-Al disordered alloys from LMTO-CPA-DFT calculations

The fast linear muffin-tin orbital coherent potential approximation method allied with density functional theory (LMTO-CPA-DFT) is used to calculate electronic structure and cohesive properties of Ni-Al random alloys on an underlying FCC lattice in all concentration intervals. Binding curves obtained in the calculations are used in the Debye-Gruneisen analysis to determine thermal properties and temperature-dependent Connolly-Williams cluster interactions. The calculated lattice constants, bulk moduli, enthalpies and free energies of formation are in good agreement with experiment. The globally and locally relaxed cluster interactions are compared with the results obtained from the total energy-band calculations for elements and ordered phases.