Carbon in copper and silver: Diffusion and mechanical properties

D. Fuks, K. C. Mundim*, L. A.C. Malbouisson, A. Berner, S. Dorfman, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

The effects of interstitial carbon on the diffusion and mechanical properties of copper and silver are studied theoretically. Semiempirical methodology, atomistic simulations, and first-principles density functional schemes are combined to extract some understanding of the diffusion process and lattice reconstruction in extremely dilute interstitial Cu-C and Ag-C alloys. It is demonstrated that carbon inclusion in the host matrix leads to sufficient non-uniform dilatation of the lattice. We also show that an account of static displacements is important in the calculations of the activation energy for the diffusion of the interstitial atoms. The "embedded" cluster scheme is suggested to simulate the relaxation in extremely dilute alloys. High-resolution scanning electron microscopy results are presented, which demonstrate the existence of a solid solution zone at the Cu-C interface.

Original languageEnglish (US)
Pages (from-to)199-214
Number of pages16
JournalJournal of Molecular Structure: THEOCHEM
Volume539
Issue number1-3
DOIs
StatePublished - Apr 20 2001

Keywords

  • Atomistic simulations
  • Carbon
  • Copper
  • Diffusion
  • Silver
  • Solid solutions

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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