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Tuesday, August 23, 2016
3:30 PM - 4:30 PM
CNLS Conference Room (TA-3, Bldg 1690)

Q-Mat Seminar

Ab initio study of the effects of defects on the geometric and electronic structure of unalloyed δ-plutonium

Sarah Hernandez
MST-16

We used density functional theory to examine the effects impurities and vacancies may have on the local structure of the face centered cubic δ-Pu lattice. The impurities considered are radioactive daughters or stabilizers in δ-Pu, which include U and Ga. These impurities were placed at various interstitial sites, including octahedral, tetrahedral, and split interstitial along the (100) direction, as well as substitutional lattice sites. Self-interstitials, mono and di-vacancies were also considered. In addition we examined impurity-vacancy complexes at first and second nearest neighboring distances from each other. Radial distribution functions were plotted to gauge the local structural variations around the defect within the lattice. Local distortions, electronic structure, and charge density difference plots will be discussed.*This has been deemed unclassified by Derivative Classifier, Tom Venhaus.

Host: Amanda Neukirch