• A. K. Ivanov-Schitz
  • I. Yu Gotlib
  • M. Z. Galin
  • G. N. Mazo
  • I. V. Murin

Abstract: A two-layer Zr0.8Sc0.2O1.9/Ce0.9Gd0.1O1.95 heterostructure has been modeled by the molecular dynamics method in a box containing about 27 thousand atoms. It is shown that this system retains on the whole the crystallographic characteristics of layers doped with zirconia and ceria, having a fluorite structure. Crystal structure distortions are observed in a narrow boundary layer with a thickness of few angstrom. An analysis of pair correlation functions indicates that the oxygen sublattice in the heterostructure is disordered. The calculated values of the layer-by-layer diffusion coefficient of oxygen and the diffusion activation energy are compared with the data of both direct physical and computer experiments.

Original languageEnglish
Pages (from-to)407-412
Number of pages6
JournalCrystallography Reports
Volume64
Issue number3
DOIs
StatePublished - 1 May 2019

    Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

ID: 69895905