Effect of pressure on f-electron delocalization and oxidation in actinide dioxides
Journal Article
·
· Journal of Nuclear Materials
- Daresbury Laboratory, UK
- ORNL
- University of Aarhus, Denmark
Using rstprinciplescalculations,wehaveinvestigatedf-electrondelocalizationandoxidationintheactinidedioxidesunderpressure.WhilstUO2isfoundonthevergeofaninsulatortometaltransitionattheequilibriumvolume,increasinglylargerpressuresarerequiredtodelocalizef-electronsinNpO2,PuO2,andAmO2,respectively49,112,and191GPa.Comparedtothisbroadrangeofpressures,theexper-imentallyobservedstructuraltransitions,inallfourdioxides,occurbetween30and40GPa,whichleadsustoconcludethattheassociatedvolumecollapseisnotduetof-electrondelocalization.Incontrast,oxi-dationofthedioxidesisfoundtobelinkedtothedegreeoff-electronlocalization,butitemergesthatfornaturallyoccurringpressures(<10GPa),higheroxidesonlyexistforUO2.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1159501
- Journal Information:
- Journal of Nuclear Materials, Vol. 451, Issue 1-3; ISSN 0022-3115
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
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