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

研究成果: Contribution to journalConference article査読

46 被引用数 (Scopus)

抄録

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.

本文言語英語
ページ(範囲)67-73
ページ数7
ジャーナルJournal of Molecular Liquids
113
1-3
DOI
出版ステータス出版済み - 8 15 2004
イベント17th IUPAC Conference on Chemical Thermodynamics - Rostock, ドイツ
継続期間: 7 28 20028 2 2002

All Science Journal Classification (ASJC) codes

  • 電子材料、光学材料、および磁性材料
  • 原子分子物理学および光学
  • 凝縮系物理学
  • 分光学
  • 物理化学および理論化学
  • 材料化学

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