Transport properties of uranium dioxide by molecular dynamics simulation


Gunay S. D. , Akdere U. , Kavanoz B., Taşseven Ç.

International Conference on Computational Methods in Science and Engineering, Corfu, Yunanistan, 25 - 30 Eylül 2007, cilt.2, ss.1212-1215 identifier identifier

  • Cilt numarası: 2
  • Doi Numarası: 10.1063/1.2835964
  • Basıldığı Şehir: Corfu
  • Basıldığı Ülke: Yunanistan
  • Sayfa Sayıları: ss.1212-1215

Özet

A semi empirical interionic potential model has been parameterized to investigate UO2 by molecular dynamics simulation at solid and liquid phase (2000K-3200K). Contrary to the other potential models in literature, it has been shown that potential in this study is adequate to provide reasonable information at low and high temperatures. The transition to superionic phase and melting has been successfully reproduced.