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Ab initio study of the phonon spectrum, entropy and lattice heat capacity of disordered Re-W alloys

TitleAb initio study of the phonon spectrum, entropy and lattice heat capacity of disordered Re-W alloys
Publication TypeJournal Article
Year of Publication2012
AuthorsChouhan RK, Alam A, Ghosh S, Mookerjee A
Journal TitleJournal of Physics-Condensed Matter
Volume24
Pages375401
Date Published09
Type of ArticleArticle
ISBN Number0953-8984
Accession NumberWOS:000308202700015
Keywordsbinary-alloys, coherent-potential approximation, density, formalism, mo-re, modes, off-diagonal disorder, systems
Abstract

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.
URL<Go to ISI>://WOS:000308202700015
DOI10.1088/0953-8984/24/37/375401
Alternate JournalJ. Phys.-Condes. Matter