Research Portal

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

Research output: Contribution to journal › Article › peer-review

Standard Standard

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.

Research output: Contribution to journal › Article › peer-review

HarvardHarvard

Murphy, ST, Rushton, MJD & Grimes, RW 2014, 'A comparison of empirical potential models for the simulation of dislocations in uranium dioxide', Progress in Nuclear Energy, vol. 72, no. SI, pp. 27-32. https://doi.org/10.1016/j.pnucene.2013.09.010

APA

Murphy, S. T., Rushton, M. J. D., & Grimes, R. W. (2014). A comparison of empirical potential models for the simulation of dislocations in uranium dioxide. Progress in Nuclear Energy, 72(SI), 27-32. https://doi.org/10.1016/j.pnucene.2013.09.010

CBE

Murphy ST, Rushton MJD, Grimes RW. 2014. A comparison of empirical potential models for the simulation of dislocations in uranium dioxide. Progress in Nuclear Energy. 72(SI):27-32. https://doi.org/10.1016/j.pnucene.2013.09.010

MLA

Murphy, Samuel T., Michael J. D. Rushton and Robin W. Grimes. "A comparison of empirical potential models for the simulation of dislocations in uranium dioxide". Progress in Nuclear Energy. 2014, 72(SI). 27-32. https://doi.org/10.1016/j.pnucene.2013.09.010

VancouverVancouver

Murphy ST, Rushton MJD, Grimes RW. A comparison of empirical potential models for the simulation of dislocations in uranium dioxide. Progress in Nuclear Energy. 2014 Apr 1;72(SI):27-32. doi: 10.1016/j.pnucene.2013.09.010

Author

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.

RIS

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 -