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A comparison of empirical potential models for the simulation of dislocations in uranium dioxide. / Murphy, Samuel T.; Rushton, Michael J. D.; Grimes, Robin W.

In: Progress in Nuclear Energy, Vol. 72, No. SI, 01.04.2014, p. 27-32.

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Murphy, Samuel T. ; Rushton, Michael J. D. ; Grimes, Robin W. / A comparison of empirical potential models for the simulation of dislocations in uranium dioxide. In: Progress in Nuclear Energy. 2014 ; Vol. 72, No. SI. pp. 27-32.

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TY - JOUR

T1 - A comparison of empirical potential models for the simulation of dislocations in uranium dioxide

AU - Murphy, Samuel T.

AU - Rushton, Michael J. D.

AU - Grimes, Robin W.

N1 - 1st Symposium on the Scientific Basis of the Nuclear Fuel Cycle of the European-Material-Research-Society (EMRS), Strasbourg, FRANCE, MAY 27-31, 2013

PY - 2014/4/1

Y1 - 2014/4/1

N2 - 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. (C) 2013 Elsevier Ltd. All rights reserved.

AB - 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. (C) 2013 Elsevier Ltd. All rights reserved.

U2 - 10.1016/j.pnucene.2013.09.010

DO - 10.1016/j.pnucene.2013.09.010

M3 - Erthygl

VL - 72

SP - 27

EP - 32

JO - Progress in Nuclear Energy

JF - Progress in Nuclear Energy

SN - 0149-1970

IS - SI

ER -