This study shows that the substitution of Scandium in the Yttrium Nitride matrix improves the mechanic properties quality and increase his melting point. In this framework, we use the DFT-FP-LAPW method to verify all the properties, structural, electronic and thermal of the Sc x Y 1-x N alloy in a concentration range [x = 0-1] with a step of 0.25. The strong curvature of the lattice band structure parameter and the effective mass is due to the incorporation of the Sc atom into the Y-N matrix. The energy of formation indicates that this material is formed successfully and energetically stable due to the relatively small size of the nitrogen atoms and its considerable electronegativity to Sc and Y.
The paper presents an investigation on crystalline, elastic and electronic structure in addition to the thermodynamic properties for a CeRu 4 P 12 filled skutterudite device by using the full-potential linear muffin-tin orbital (FP-LMTO) method within the generalized gradient approximations (GGA) in the frame of density functional theory (DFT). For this purpose, the structural properties, such as the equilibrium lattice parameter, bulk modulus and pressure derivatives of the bulk modulus, were computed. By using the total energy variation as a function of strain we have determined the independent elastic constants and their pressure dependence. Additionally, the effect of pressure P and temperature T on the lattice parameters, bulk modulus, thermal expansion coefficient, Debye temperature and the heat capacity for CeRu 4 P 12 compound were investigated taking into consideration the quasi-harmonic Debye model.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.