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

研究成果: Article査読

20 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)651-658
ページ数8
ジャーナルApplied Surface Science
356
DOI
出版ステータスPublished - 2015 11月 30
外部発表はい

ASJC Scopus subject areas

  • 化学 (全般)
  • 凝縮系物理学
  • 物理学および天文学(全般)
  • 表面および界面
  • 表面、皮膜および薄膜

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