Structure, magnetism, and adhesion at Cr/Fe interfaces from density functional theory

Donald F. Johnson, D. E. Jiang, Emily A. Carter

Research output: Contribution to journalArticle

27 Scopus citations

Abstract

Properties of the Cr(1 0 0)/Fe(1 0 0) and Cr(1 1 0)/Fe(1 1 0) interfaces are investigated with spin-polarized density functional theory within the generalized gradient approximation (DFT-GGA) for electron exchange and correlation. Contrary to earlier predictions for a monolayer of Cr on bulk Fe, we find intermixing of Cr and Fe at the interface of thick films to be endothermic; hence here we focus on characterizing abrupt, unalloyed interfaces. The ideal work of adhesion for both the (1 0 0) and (1 1 0) abrupt interfaces is predicted to be ∼5.4 J/m2. We propose that this anomalously strong adhesion between heterogeneous interfaces is derived from significant spin correlations and d-d bonding at the interface.

Original languageEnglish (US)
Pages (from-to)699-705
Number of pages7
JournalSurface Science
Volume601
Issue number3
DOIs
StatePublished - Feb 1 2007

All Science Journal Classification (ASJC) codes

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

Keywords

  • Adhesion
  • Chromium
  • Coatings
  • Density functional calculations
  • Iron
  • Metal-metal interfaces
  • Metal-metal magnetic thin film structures

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