A COMPARATIVE ASSESSMENT OF THE STRUCTURAL, ELASTIC AND ELECTRONIC PROPERTIES OF NB_3PT AND NBPT_3 PHASES THROUGH FIRST-PRINCIPLES STUDY

摘要

Two phases of the Nb-Pt system namely NbsPt and NbPt_3 have been studied using first principles approach in CASTER Structural, elastic and electronic properties of the concerned binary alloys were determined and examined against each other. Although both alloys have the same structure, it was observed that the percentage difference in the change of lattice parameters varied. NbsPt exhibited a 0.073% change while NbPt_3 had a 14.809% change making NbsPt more stable structurally than NbPt_3. The elastic properties showed that both binaries are ductile materials but NbPt_3 proved to be more ductile than NbsPt based on Born, Pugh's and Frantsevich's criteria. Through the electronic properties, both binaries were proven to be conducting and their bonding nature seen as a combination of ionic metallic and covalent bond.