Abstract
Ab initio total-energy calculations, based on the exact muffin-tin orbital method, are used to determine the elastic properties of random alloys in the face-centered-cubic crystallographic phase. The compositional disorder is treated within the coherent-potential approximation. The single crystal and polycrystalline elastic constants and the Debye temperature are calculated for the whole range of concentration, . It is shown that the variation in the elastic parameters of Pd-Ag alloys with chemical composition strongly deviates from a simple linear or parabolic trend. The complex electronic origin of these anomalies is demonstrated.
2 More- Received 14 November 2008
DOI:https://doi.org/10.1103/PhysRevB.79.085107
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