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, Greece, 25 - 30 September 2007, vol.2, pp.1212-1215 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Volume: 2
  • Doi Number: 10.1063/1.2835964
  • City: Corfu
  • Country: Greece
  • Page Numbers: pp.1212-1215

Abstract

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.