Multiscale approach for studying melting transitions in CuPt nanoparticles

Luca Pavan, Francesca Baletto*, Rada Novakovic

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

26 Citations (Scopus)

Abstract

A multiscale approach, based on the combination of CALPHAD and molecular dynamics (MD) simulation, is applied in order to understand the melting transition taking place in CuPt nanoalloys. We found that in systems containing up to 1000 atoms, the morphology adopted by the nanoparticles causes the icosahedral CuPt to melt at temperatures 100 K below that of the other morphologies, if the chemical composition contains less than 30% of Pt. We show that the solid-to-liquid transition in CuPt nanoparticles of a radius equal to or greater than 3 nm could be studied using classical tools.

Original languageEnglish
Pages (from-to)28364-28371
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume17
Issue number42
Early online date14 May 2015
DOIs
Publication statusE-pub ahead of print - 14 May 2015

Keywords

  • PHASE-DIAGRAM
  • NANO-ALLOY
  • BIMETALLIC NANOPARTICLES
  • STRUCTURAL-PROPERTIES
  • CORE-SHELL
  • PLATINUM
  • SHAPE
  • SIZE
  • PARTICLE
  • ELECTROCATALYSTS

Fingerprint

Dive into the research topics of 'Multiscale approach for studying melting transitions in CuPt nanoparticles'. Together they form a unique fingerprint.

Cite this