Diffusion mechanisms on Ni surfaces

Chun Li Liu, James B. Adams

Research output: Contribution to journalArticle

56 Scopus citations

Abstract

The embedded atom method (EAM) was previously used to study diffusion of single Ni adatoms on various Ni surfaces; the calculated diffusion rates were in excellent agreement with experiment (C.L. Liu, J.M. Cohen, J.B. Adams and A.F. Voter, Surf. Sci. 253 (1991) 334 [1]). This paper presents calculations of the formation and migration energies of vacancies in Ni surfaces, including (100), (110), (111), (311), and (331). In all cases, the activation energies for vacancy diffusion are higher than those for single adatoms. Formation energies of ledges and kinks on (100), (110), and (111) Ni surfaces were calculated. The interactions of single adatoms with ledges and kinks and diffusion of single adatoms on the stepped Ni surfaces were determined. Finally, MD simulations of surface diffusion of a single adatom on a Ni(111) surface were carried out to confirm the earlier molecular statics calculations and to test a simple Debye model.

Original languageEnglish (US)
Pages (from-to)262-272
Number of pages11
JournalSurface Science
Volume265
Issue number1-3
DOIs
StatePublished - Apr 1 1992
Externally publishedYes

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ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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