Adhesive metal transfer at the Al(1 1 1)/α-Fe2o 3(0 0 0 1) interface: A study with ab initio molecular dynamics

Jun Zhong, James Adams

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


Ab initio molecular dynamics based on density functional theory (DFT-GGA) is used to explore the reaction at the clean Al(1 1 1) and hematite [α-Fe2O3(0 0 0 1)] interface. Contact of the Fe 2O3 slab with the Al slab results in a thermit reaction to form an amorphous alumina in the interfacial area, which welds two slabs together. The subsequent application of a tensile stress results in the removal of the amorphous alumina from the aluminum substrate (adhesive wear). The overall reaction is highly exothermic and results in a large temperature increase.

Original languageEnglish (US)
Article number085001
JournalModelling and Simulation in Materials Science and Engineering
Issue number8
StatePublished - Dec 1 2008

ASJC Scopus subject areas

  • Modeling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications


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