A comparative assessment of the structural, elastic and electronic properties of Nb3Pt and NBPT3 phases through first-principles study

R. S. Fono-Tamo, Jen Tien-Chien, O. Bhila

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

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 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.

Original languageEnglish
Title of host publicationMaterials
Subtitle of host publicationGenetics to Structures
PublisherAmerican Society of Mechanical Engineers (ASME)
ISBN (Electronic)9780791852170
DOIs
Publication statusPublished - 2018
EventASME 2018 International Mechanical Engineering Congress and Exposition, IMECE 2018 - Pittsburgh, United States
Duration: 9 Nov 201815 Nov 2018

Publication series

NameASME International Mechanical Engineering Congress and Exposition, Proceedings (IMECE)
Volume12

Conference

ConferenceASME 2018 International Mechanical Engineering Congress and Exposition, IMECE 2018
Country/TerritoryUnited States
CityPittsburgh
Period9/11/1815/11/18

ASJC Scopus subject areas

  • Mechanical Engineering

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