Imperial College London
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ProfessorRobinGrimes

Faculty of Engineering, Department of Materials

BCH Steele Chair in Energy Materials
 
 
 
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Contact

 

+44 (0)20 7594 6730r.grimes

 
 
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Location

 

B303cBessemer BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Cooper:2016:40/405401,
author = {Cooper, MWD and Rushton, MJD and Grimes, RW and Burr, PA and Stanek, CR and Andersson, DA and Kuganathan, N},
doi = {40/405401},
journal = {Journal of Condensed Matter Physics},
title = {Development of Xe and Kr empirical potential for CeO2, ThO2, UO2 and PuO2, combining DFT with high temperature MD},
url = {http://dx.doi.org/10.1088/0953-8984/28/40/405401},
volume = {28},
year = {2016}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The development of embedded atom method (EAM) many-bodypotentials for actinide oxides and associated mixed oxide (MOX) systems hasmotivated the development of a complementary parameter set for gas-actinide andgas-oxygen interactions. A comprehensive set of density functional theory (DFT)calculations were used to study Xe and Kr incorporation at a number of sites in CeO2,ThO2, UO2 and PuO2. These structures were used to fit a potential, which was used togenerate molecular dynamics (MD) configurations incorporating Xe and Kr at 300 K,1500 K, 3000 K and 5000 K. Subsequent matching to the forces predicted by DFT forthese MD configurations was used to refine the potential set. This fitting approachensured weighted fitting to configurations that are thermodynamically significantover a broad temperature range, while avoiding computationally expensive DFTMDcalculations. The resultant gas potentials were validated against DFT trappingenergies and are suitable for simulating combinations of Xe and Kr in solid solutionsof CeO2, ThO2, UO2 and PuO2, providing a powerful tool for the atomistic simulationof conventional nuclear reactor fuel UO2 as well as advanced MOX fuels.
AU  - Cooper,MWD
AU  - Rushton,MJD
AU  - Grimes,RW
AU  - Burr,PA
AU  - Stanek,CR
AU  - Andersson,DA
AU  - Kuganathan,N
DO  - 40/405401
PY  - 2016///
SN  - 2160-6919
TI  - Development of Xe and Kr empirical potential for CeO2, ThO2, UO2 and PuO2, combining DFT with high temperature MD
T2  - Journal of Condensed Matter Physics
UR  - http://dx.doi.org/10.1088/0953-8984/28/40/405401
UR  - http://hdl.handle.net/10044/1/37398
VL  - 28
ER  -
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