%0 Journal Article
%J Journal of Physics-Condensed Matter
%D 2012
%T Ab initio study of the phonon spectrum, entropy and lattice heat capacity of disordered Re-W alloys
%A Chouhan, R. K.
%A Alam, A.
%A Ghosh, S.
%A Mookerjee, A.
%K binary-alloys
%K coherent-potential approximation
%K density
%K formalism
%K mo-re
%K modes
%K off-diagonal disorder
%K systems
%M WOS:000308202700015
%P 375401
%R 10.1088/0953-8984/24/37/375401
%U ://WOS:000308202700015
%V 24
%X The Re1-xWx alloy is formed by continuous neutron bombardment of W, the core material making up the shield in fusion devices. Here, we present an ab initio study of the lattice dynamical properties of this commercially important alloy. The dynamical (force constant) matrix was obtained through a first-principles, density functional perturbation theory. Various vibrational properties, such as fuzzy phonon dispersion relations, density of states (DOS), scattering life-times, vibrational entropy and specific heat are studied. The effects of short-range ordering is shown to be important in the 50-50 alloy.
%Z ISI Document Delivery No.: 997YATimes Cited: 0Cited Reference Count: 41Chouhan, Rajiv Kumar Alam, Aftab Ghosh, Subhradip Mookerjee, AbhijitUS Department of Energy BES/Materials Science and Engineering Division[DEFG02-03ER46026]This work was done under the Hydra collaboration between our institutions. AA acknowledges support from the US Department of Energy BES/Materials Science and Engineering Division from contracts DEFG02-03ER46026.Iop publishing ltdBristol
%8 09
%9 Article
%@ 0953-8984