First-principles determination of static potential energy surfaces for atomic friction in Mo S2 and Mo O3

Tao Liang, W. Gregory Sawyer, Scott S. Perry, Susan B. Sinnott, Simon R. Phillpot

Research output: Contribution to journalArticle

76 Scopus citations

Abstract

Using first-principles electronic-structure calculations of static potential energy surfaces, we investigate the atomic-scale energetic barriers encountered during sliding at Mo S2 (001) and Mo O3 (001) surfaces and at the Mo S2/Mo O3 interface. The results indicate the minimum energy path to sliding and provide an upper bound to the force that must be applied in order to initiate sliding. The results further suggest that the lowest energy pathway is to slide Mo O3 over Mo S2 along the channel direction formed by S atoms at the sliding interface, and the highest energy pathway involves Mo O3 (001) interlayer sliding, which is consistent with the results of experimental microscopic investigations of similar crystalline interfaces.

Original languageEnglish (US)
Article number104105
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume77
Issue number10
DOIs
StatePublished - Mar 10 2008

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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