Kinetics formation of bimetallic nanoalloys at different simulation times

Akbarzadeh, H ; Sharif University of Technology | 2017

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  1. Type of Document: Article
  2. DOI: 10.1016/j.molliq.2017.05.106
  3. Publisher: Elsevier B.V , 2017
  4. Abstract:
  5. MD simulations were used for investigation on the kinetic formation of Ni-Pd nanoalloys at different simulation times. We have examined excess energies and bond order parameters for initial gas phase compositions including pure Ni, and Pd, and also Ni0.2Pd0.8, Ni0.4Pd0.6, Ni0.6Pd0.4, Ni0.8Pd0.2 concentrations. Excess energies for created Ni-Pd nanoalloys exhibit more instabilities for larger nanoparticles. Also, bond order results demonstrate amorphous structures for all of created nanoclusters. Moreover, number of formed clusters for pure Ni at 5 ns is more than pure Pd nanoclusters and number of formed clusters decreases when Pd is doped in pure Ni nanocluster. © 2017 Elsevier B.V
  6. Keywords:
  7. Condensation ; Excess energy ; Nanoalloy ; Stability ; Convergence of numerical methods ; Nanoclusters ; Amorphous structures ; Bond ordering ; Gas phase composition ; MD simulation ; Nano-alloys ; Simulation time ; Nickel
  8. Source: Journal of Molecular Liquids ; Volume 240 , 2017 , Pages 468-475 ; 01677322 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/pii/S0167732217307146