MD simulation of growth of Pd on Cu (111) and Cu on Pd (1 1 1) substrates

Tao Fu, Xianghe Peng, Chao Feng, Yinbo Zhao, Zhongchang Wang

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)


We develop the second nearest-neighbor modified embedded atom method to describe the Cu/Pd system. The potential parameters are determined by fitting cohesive energy, lattice parameter, and elastic constants of the CsCl-type CuPd obtained by first principles calculation. We simulate the deposition of Cu-Pd bilayer films by depositing either Pd on Cu (1 1 1) substrates or Cu on Pd (1 1 1) substrates using different incident energies, followed by an annealing to relieve internal stress. We find that the developed potential can describe the fundamental physical and mechanical properties of both pure Pd and Cu as well as their alloys. It is found that the surface roughness decreases with the increase of incident energy. Twin structure is identified in the bilayers films, and the twin formation process is analyzed. The incident energy is found to affect the quality of the growth twins.

Original languageEnglish
Pages (from-to)651-658
Number of pages8
JournalApplied Surface Science
Publication statusPublished - 2015 Nov 30
Externally publishedYes


  • Cu-Pd bilayer
  • Deposition
  • MD simulation
  • MEAM potential
  • Twins and stacking fault

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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