Molecular dynamics simulation of the melting processes of core-shell and pure nanoparticles

Yuki Tamura, Noriyoshi Arai

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Core-shell nanoparticles are nanosized particles that consist of a core and a shell, constructed from different metallic elements. Core-shell nanoparticles have received extensive attention, owing to their various potential applications such as paints, optical films and catalysts. Herein, we investigate the melting behaviours of different core-shell nanoparticles under continuous heating using molecular dynamics simulation. Different metallic elements were examined as core-shell and pure nanoparticles. Five different processes were observed during the melting of core-shell nanoparticles. In contrast, only one process was identified during the melting of pure nanoparticles. These processes were influenced by the nanoparticle size, shell thickness and differences between the lattice constants and melting point temperatures of the metallic elements. Our simulation provides microscopic insights into the melting behaviours of existing and proposed core-shell nanoparticles that would be highly beneficial towards the fabrication of materials with different chemical coatings.

Original languageEnglish
Pages (from-to)905-912
Number of pages8
JournalMolecular Simulation
Volume41
Issue number10-12
DOIs
Publication statusPublished - 2015 Aug 13
Externally publishedYes

Fingerprint

Melting
Molecular Dynamics Simulation
Nanoparticles
Molecular dynamics
Shell
melting
molecular dynamics
nanoparticles
Computer simulation
simulation
Optical films
paints
Catalyst
Paint
Lattice constants
Coating
melting points
Melting point
Heating
Fabrication

Keywords

  • core-shell nanoparticle
  • melting process
  • molecular dynamics
  • phase transition

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Molecular dynamics simulation of the melting processes of core-shell and pure nanoparticles. / Tamura, Yuki; Arai, Noriyoshi.

In: Molecular Simulation, Vol. 41, No. 10-12, 13.08.2015, p. 905-912.

Research output: Contribution to journalArticle

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