Molecular dynamics simulation of yttria-stabilized zirconia between 300 and 2000 K

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Abstract

The lattice structure, dynamic and thermal properties of yttria-stabilized zirconia (YSZ) have been investigated by molecular dynamics (MD) simulation between 300 and 2000 K using the Born-Mayer-Huggins interatomic potential. The lattice constant of YSZ with cubic structure increased with temperature and yttria content, and was in good agreement with the one experimentally obtained. The self-diffusion coefficient of O2- ion was much larger than those of Zr4+ and Y3+ ions, and decreased with increasing yttria content. The constant-pressure heat capacity, which was the sum of harmonic and anharmonic terms obtained by the MD simulation, was compared with the experimental data.

Original languageEnglish
Pages (from-to)67-73
Number of pages7
JournalJournal of Molecular Liquids
Volume113
Issue number1-3
DOIs
Publication statusPublished - Aug 15 2004
Event17th IUPAC Conference on Chemical Thermodynamics - Rostock, Germany
Duration: Jul 28 2002Aug 2 2002

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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