Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 25  Issue: 22  Pages: 15146-15152  DOI: 10.1039/d3cp01006f  Early Access Date: MAY 2023   Published: JUN 7 2023 

 

Abstract: So far, few literature studies have been reported on niobium-lead binary intermetallic compounds, which are expected to have very different properties compared to existing niobium-carbon binary compounds, due to the distinct electronic properties of lead when compared to other carbon-group elements. Herein, we carry out a global structure search for the Nb-Pb system based on the evolutionary algorithm and density functional theory. Based on the dynamical and mechanical stability analyses, we unveiled five new phases, P4/m-Nb9Pb, Cmcm-Nb3Pb, I4/mmm-Nb2Pb, Pmm2-Nb5Pb3, and I4/mmm-NbPb2, that are promising candidates for experimental synthesis. Moreover, the superconducting transitions of all Nb-Pb binary intermetallic compounds are performed with electron-phonon calculations. As Nb9Pb exhibited the maximum T-c in the Nb-Pb intermetallics, greater than 3.0 K at 20 GPa, the phonon band structures, partial phonon density of states (PHDOS), the corresponding Eliashberg spectral functions alpha F-2(omega), and integral electron-phonon coupling (EPC) parameters lambda as a function of frequency of Nb9Pb were also studied. This work filled the gap in the pressure-tuned Nb-Pb phase transitions from a systematic first principles study for the first time.

 

Accession Number: WOS:000993594900001

 

PubMed ID: 37221940

 

Author Identifiers:

 

Author Web of Science ResearcherID ORCID Number

 

Cao, Chongde          0000-0002-8933-2217

 

ISSN: 1463-9076

 

eISSN: 1463-9084