First Principles Study of the Elastic Properties and Phonon Dispersion of Niobium Tin

Abstract

The paper reports the Elastic and dynamical properties of Niobium Tin. The calculations were performed with the generalized gradient approximation functional of density functional theory with the Perdew–Burke–Ernzerhof exchange-correlation energy through virtual crystal approximation. The mechanical and dynamical properties were investigated using first-principles density functional theory within the generalized gradient approximations using Quantum Espresso code which is an open-source code and pseudopotentials were extracted from the QE database. The code QUANTUM ESPRESSSO which is open source was used with its pseudopotential database. The elastic constants, bulk moduli, Young’s moduli and shear moduli, Poisson ratio, Pugh’s ratio, and anisotropic ratio were also evaluated. The study on the elastic constants was done at zero pressure and it indicated that the compound is stable mechanically and the phonon dispersion study also indicated that the compound is stable dynamically. The elastic constants also led to the conclusion that Niobium Tin is brittle.