Elastic properties of 5d transition-metal carbides: An ab initio study

Authors :: Mex, L.
Aguayo, A.
Murrieta, G.
Source :: Condens. Matter Phys., 2015, vol. 3, No. 3, 33801
Publication Year :: 2015
Abstract: We have systematically studied the mechanical stability of group V transition metal carbides TMC$_2$ (TM = Hf, Ta, W, Re, Os, Ir, Pt, and Au) in the pyrite and fluorite phase, by calculating their elastic constants within the density functional theory scheme. It was found that all but ReC$_2$ and OsC$_2$ are stable in pyrite phase. On the other hand, all metal carbides studied were unstable in the fluorite phase.<br />Comment: 7 pages, 4 figures