Phonon spectra of Pd(x)Fe(1-x) alloys with transferable force constants.

The transferable force constant model of van de Walle et al (2002 Rev. Mod. Phys. 74 11) has been combined with the itinerant coherent potential approximation to calculate the complete phonon spectra and elastic constants in the magnetic type-II alloy Pd(x)Fe(1-x) across the concentration range. The calculated dispersion curves and elastic constants agree very well with the experiments. We discuss the results in the light of the behavior of inter-atomic force constants between various pairs of chemical species. The results demonstrate that the combination of the transferable force constant model and the ICPA method for configuration averaging serve as an efficient and reliable first-principles-based tool to compute the phonon spectra for disordered alloys at any arbitrary concentration.