Atomistic simulation and density functional analysis of Ni(111)-ZrO2(100)(Cubic) and NiO(111)-Ni(111)-ZrO2(100)(Cubic) interfaces

Chang Xin Guo*, Donald E. Ellis, Vinayak P. Dravid, Luke Brewer

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

5 Scopus citations


The atomic arrangement and electronic structure in the vicinity of Ni(111)-ZrO2(100)(Cubic) and NiO(111)-NiO(111)-Ni(111)-ZrO2(100)(Cubic) interfaces have been studied by atomistic simulation and by first-principles Density Functional theory. "Depth Profiling" is carred out in both methodologies, to determine modifications of cohesive energy and electron distribution of atomic layers from the interface plane. The energy profiling results show the interface consists of only a few atomic layers. Simulation results and electron density analyses are in good agreement with High Resolution Spatially Resolved Electron Microscopy data.

Original languageEnglish (US)
Pages (from-to)AA4.5.1-AA4.5.6
JournalMaterials Research Society Symposium - Proceedings
StatePublished - 2001
EventStructure Property Relationships of Oxide Surfaces and Interfaces - Boston, MA, United States
Duration: Nov 27 2000Nov 29 2000

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Fingerprint Dive into the research topics of 'Atomistic simulation and density functional analysis of Ni(111)-ZrO<sub>2</sub>(100)(Cubic) and NiO(111)-Ni(111)-ZrO<sub>2</sub>(100)(Cubic) interfaces'. Together they form a unique fingerprint.

Cite this