Abstract
The transferable force constant model of van de Walle et al (2002 Rev. Mod. Phys. 74 11) hasbeen combined with the itinerant coherent potential approximation to calculatethe complete phonon spectra and elastic constants in the magnetic type-II alloyPdxFe1−x across the concentration range. The calculated dispersion curves and elastic constants agreevery well with the experiments. We discuss the results in the light of the behavior ofinter-atomic force constants between various pairs of chemical species. The resultsdemonstrate that the combination of the transferable force constant model and the ICPAmethod for configuration averaging serve as an efficient and reliable first-principles-basedtool to compute the phonon spectra for disordered alloys at any arbitrary concentration.
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