Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials

Bryce Devine, Tzu Ray Shan, Yu Ting Cheng, Alan J.H. McGaughey, Minyoung Lee, Simon R. Phillpot, Susan B. Sinnott

Research output: Contribution to journalArticle

49 Scopus citations

Abstract

Presented is a charge-optimized many-body potential (COMB) for metallic copper and copper oxide systems based on an extended Tersoff formalism coupled with variable charge electrostatics. To faithfully reproduce interactions between molecular oxygen and the metal surface, the potential includes atomic polarizabilities via both a point dipole model and dynamic partial charges, both of which are equilibrated through an extended Lagrangian scheme. The potential is fit to a training set composed of both experimental and ab initio computational data for cohesive energies, formation enthalpies, elastic properties, and surface energies of several metallic and oxide phases as well as bond dissociation energies for molecular oxygen and several of its anions. The potential is used in molecular dynamics simulations to model the Cu(111)Cu 2O(100) interface and the oxidation of the Cu (100) surface.

Original languageEnglish (US)
Article number125308
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume84
Issue number12
DOIs
StatePublished - Sep 12 2011

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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