%0 Journal Article
%J Physical Review B
%D 2011
%T Thermal conductivity and diffusion-mediated localization in Fe(1-x)Cr(x) alloys from first principles
%A Alam, A.
%A Chouhan, R. K.
%A Mookerjee, A.
%K AMORPHOUS-SILICON
%M WOS:000298556700006
%P 224309
%R 10.1103/PhysRevB.84.224309
%V 84
%X 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 Fe(1-x)Cr(x) 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.
%Z Alam, Aftab Chouhan, Rajiv K. Mookerjee, AbhijitUS Department of Energy BES/Materials Science and Engineering Division[DEFG02-03ER46026]; Ames Laboratory[DE-AC02-07CH11358]A.A. acknowledges support from the US Department of Energy BES/Materials Science and Engineering Division from Contract No. DEFG02-03ER46026 and Ames Laboratory, Contract No. DE-AC02-07CH11358, operated by Iowa State University. This work was done under the Hydra Collaboration.15Amer physical socCollege pk868wj
%8 12
%9 Article
%@ 1098-0121