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Most recent publications

J.W. Wang, R. C. Ewing, and U. Becker (2014) Average structure and local configuration of excess oxygen in UO2+x. Scientific Reports, 04, 216. DOI:10.1038/srep04216.

 


Figures: Left - Schematic structure of Willis 2:2:2 defect cluster , which relaxes to either one of the split di-interstitial defects, depending on the paths I or II respectively. The arrow indicates the direction of movement of the atoms. Right - Atomic density probability contour maps of UO2.06 (U32O66) projected onto (100) plane, calculated from the MD trajectories at different temperatures (a: 300 K, b: 1200 K, c: 1600 K, d: 2000 K). Circles indicate the locations of the interstitial O atoms.


J.W. Wang, R. C. Ewing, and U. Becker (2013) Electronic structure and stability of hyperstoichiometric UO2+x under pressure. Physical Review B, 88. 024109. DOI:10.1103/PhysRevB.88.024109

bonding

anti-bonding



Figs. Partial (band-decomposed) charge density map of hyperstoichiometric UO2.03 of the orthorhombic structure. Two bands form a bonding and an anti-bonding state of the O-O single bond with O 2p orbital characters in the peroxide unit.


J.W. Wang, M. Lang, R.C. Ewing, and U. Becker (2013) Multi-scale simulation of structural heterogeneity of swift-heavy ion tracks in complex oxides. Journal of Physics: Condensed Matter, 25, 135001.

MD

MD

Order parameter 

Figs. A snapshot of MD simulations (left) and order parameters representations of the track (middle and right).

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