FIRST PRINCIPLES MOLECULAR DYNAMICS STUDIES OF OXYGEN SUB-LATTICE MELTING IN THORIA
36th Annual CNS Conference - 2016 June 19-22


Presented at:
36th Annual CNS Conference
2016 June 19-22
Location:
Toronto, Canada
Session Title:
Session W3B: Fuel

Authors:
B. Szpunar (University of Saskatchewan)
J. Szpunar (University of Saskatchewan)
  

Abstract

We apply first principles molecular dynamics to investigate the order-disorder transition in the oxygen sub lattice, observed experimentally in thoria. The mean-square displacements were calculated at temperatures of 3000 K, 3300 K and 3600 K and we demonstrated that oxygen atoms become mobile, while they stay confined at 2700 K. The rate of diffusion of oxygen atoms was calculated while, for thorium, the mean-square amplitudes of vibrations were evaluated.

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