A comparison of empirical potential models for the simulation of dislocations in uranium dioxide

作者：Murphy Samuel T^*; Rushton Michael J D; Grimes Robin W

来源：Progress in Nuclear Energy, 2014, 72: 27-32.

DOI：10.1016/j.pnucene.2013.09.010

• Dislocations
• Simulation

The presence of dislocations, resulting from high levels of irradiation, in nuclear fuel may have a profound effect on the fuel's properties. Here atomistic simulations, employing empirical pair potentials, are used to examine the core structures of a series of dislocations in UO2 with Burgers vector 1/2(110) and their relative stabilities are assessed by comparing their line energies. As there are a large number of empirical pair potential models available for UO2 a critical assessment of the efficacy of the potential models is also presented. There is a high level of agreement between the different pair potential models with all those tested predicting the same ordering of the dislocation stabilities i.e. screw < (100}(110) < {111)(110) < {110}(110) which is in excellent agreement with experiment.

• 出版日期2014-4