Abstract
Two phases of the Nb-Pt system namely Nb3Pt and NbPt3 have
been studied using first principles approach in CASTEP.
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. Nb3Pt exhibited a 0.073% change while NbPt3 had a
14.809% change making Nb3Pt more stable struturaly than
NbPt3. The elastic properties showed that both binaries are
ductile materials but NbPt3 proved to be more ductile than Nb3Pt
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.