%0 Journal Article
%T Electronic, Elastic Structure and Phase Stability of TaRu Shape Memory Alloys
%J American Journal of Condensed Matter Physics
%@ 2163-1123
%D 2013
%I 
%R 10.5923/j.ajcmp.20130301.01
%X The phase stability and electronic structure of TaRu shape memory alloys are studied using full-potential linearized augmented plane wave method (FP-LAPW) on the basis of the density functional theory (DFT). The calculated equilibrium volumes are about 32  3 and 30  3 for ¦Â-, ¦Â  and ¦Â phases using the generalized gradient approximation (GGA) and local density approximation (LDA), respectively, in good agreement with the experimental values. The ¦Â-phase is favored by about 85 meV/f.u. than the ¦Â-phase. The value of the density of states at the Fermi energy, confirms that the ¦Â phase is the ground state equilibrium phase of TaRu at low temperatures, in agreement with the experimental findings.
%K Ta
%K Ru
%K DFT
%K Shape Memory Alloys
%K Bulk Modulus
%K Formation Energy
%U http://article.sapub.org/10.5923.j.ajcmp.20130301.01.html