Thermal conductivity and energetic recoils in UO2 using a many-body potential model

Simple item page
dc.contributor.authorQin, MJen_AU
dc.contributor.authorCooper, MWDen_AU
dc.contributor.authorKuo, EYen_AU
dc.contributor.authorRushton, MJDen_AU
dc.contributor.authorGrimes, RWen_AU
dc.contributor.authorLumpkin, GRen_AU
dc.contributor.authorMiddleburgh, SCen_AU
dc.date.accessioned2016-10-19T00:22:06Zen_AU
dc.date.available2016-10-19T00:22:06Zen_AU
dc.date.issued2014-11-14en_AU
dc.date.statistics2016-10-19en_AU
dc.description.abstractClassical molecular dynamics simulations have been performed on uranium dioxide (UO2) employing a recently developed many-body potential model. Thermal conductivities are computed for a defect free UO2 lattice and a radiation-damaged, defect containing lattice at 300 K, 1000K and 1500 K. Defects significantly degrade the thermal conductivity of UO2 as does the presence of amorphous UO2, which has a largely temperature independent thermal conductivity of ∼1.4Wm−1 K−1. The model yields a pre-melting superionic transition temperature at 2600 K, very close to the experimental value and the mechanical melting temperature of 3600 K, slightly lower than those generated with other empirical potentials. The average threshold displacement energy was calculated to be 37 eV. Although the spatial extent of a 1 keV U cascade is very similar to those generated with other empirical potentials and the number of Frenkel pairs generated is close to that from the Basak potential, the vacancy and interstitial cluster distribution is different. © 2014, IOP Publishing Ltd.en_AU
dc.identifier.articlenumber495401en_AU
dc.identifier.citationQin, M. J., Cooper, M. W. D., Kuo, E. Y., Rushton, M. J. D., Grimes, R. W., Lumpkin, G. R., & Middleburgh, S. C. (2014). Thermal conductivity and energetic recoils in UO2 using a many-body potential model. Journal of Physics: Condensed Matter, 26(49), 495401. doi:10.1088/0953-8984/26/49/495401en_AU
dc.identifier.govdoc7361en_AU
dc.identifier.issn0953-8984en_AU
dc.identifier.issue49en_AU
dc.identifier.journaltitleJournal of Physics: Condensed Matteren_AU
dc.identifier.urihttp://dx.doi.org/10.1088/0953-8984/26/49/495401en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/7799en_AU
dc.identifier.volume26en_AU
dc.language.isoenen_AU
dc.publisherIOP Scienceen_AU
dc.subjectMoleculesen_AU
dc.subjectNuclear fuelsen_AU
dc.subjectAmorphous stateen_AU
dc.subjectThermal conductivityen_AU
dc.subjectUranium dioxideen_AU
dc.subjectCrystal latticesen_AU
dc.titleThermal conductivity and energetic recoils in UO2 using a many-body potential modelen_AU
dc.typeJournal Articleen_AU
Files
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Journal Articles