TY - GEN
T1 - A comparative assessment of the structural, elastic and electronic properties of Nb3Pt and NBPT3 phases through first-principles study
AU - Fono-Tamo, R. S.
AU - Tien-Chien, Jen
AU - Bhila, O.
N1 - Publisher Copyright:
Copyright © 2018 ASME
PY - 2018
Y1 - 2018
N2 - 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 structurally 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.
AB - 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 structurally 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.
UR - http://www.scopus.com/inward/record.url?scp=85060370214&partnerID=8YFLogxK
U2 - 10.1115/IMECE2018-86911
DO - 10.1115/IMECE2018-86911
M3 - Conference contribution
AN - SCOPUS:85060370214
T3 - ASME International Mechanical Engineering Congress and Exposition, Proceedings (IMECE)
BT - Materials
PB - American Society of Mechanical Engineers (ASME)
T2 - ASME 2018 International Mechanical Engineering Congress and Exposition, IMECE 2018
Y2 - 9 November 2018 through 15 November 2018
ER -