Thermal conductivity and diffusion-mediated localization in Fe1-xCrx alloys from first principles

We apply a Kubo-Greenwood-type formula combined with a generalized Feynman diagrammatic technique to report a first-principles calculation of the thermal transport properties of disordered Fe1-xCrx alloys. The diagrammatic approach simplifies the inclusion of disorder-induced scattering effects on the two-particle correlation functions and hence renormalizes the heat current operator to calculate configuration averaged lattice thermal conductivity and diffusivity. The thermal conductivity kappa(T) in the present case shows an approximate quadratic T dependence in the low-temperature regime (T < 20 K), which subsequently rises smoothly to a T-independent saturated value at high T. A numerical estimate of mobility edge from the thermal diffusivity data yields the fraction of localized states. It is concluded that the complex disorder scattering processes, in force-constant dominated disorder alloys such as Fe-Cr, tend to localize the vibrational modes quite significantly.