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First principles modeling of zirconium solution in bulk UO2
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10.1063/1.4803849
/content/aip/journal/jap/113/18/10.1063/1.4803849
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/18/10.1063/1.4803849

Figures

Image of FIG. 1.
FIG. 1.

The GGA+U calculated lattice constants of UO at different U values. The experimental value (Exp.) is also listed for comparison.

Image of FIG. 2.
FIG. 2.

The adopted 2 × 2 × 2 supercells of UO containing (a) one, ((b)–(d)) two, (e) three, and (f) four substitutional zirconium defects at U sites, respectively. Blue, gray, and red spheres represent Zr, U, and O atoms, respectively.

Image of FIG. 3.
FIG. 3.

The concentration influence of substitutional Zr defects on the volume of UO. The experimental data from Ref. are labeled as asterisk (*).

Image of FIG. 4.
FIG. 4.

Contour plots of GGA+U electron charge density of UO in the z = 0 plane, which crosses (a) a U atom in perfect UO and (b) a substitutional Zr atom in S1 lattice, respectively.

Image of FIG. 5.
FIG. 5.

(a) Calculated total (left panels) and projected (right panels) DOS of perfect and defective UO: (a) TDOS of perfect UO; (b) PDOS of perfect UO; (c)TDOS of S1; (d) PDOS of S1; (e)TDOS of I1; and (d) PDOS of I1. Here, the selected U atom for PDOS analysis is adjacent to its Zr neighbor in defective UO.

Image of FIG. 6.
FIG. 6.

(a) Calculated TDOS of UO with substitutional Zr defects: (a) TDOS of S1; (b) TDOS of S2a; (c)TDOS of S3; and (d) TDOS of S4.

Image of FIG. 7.
FIG. 7.

The 2 × 2 × 2 supercells of UO containing one (a), two (b), three (c), and four (d) interstitial Zr defects, respectively. Blue, gray, and red spheres represent Zr, U, and O atoms, respectively.

Image of FIG. 8.
FIG. 8.

The concentration influence of interstitial Zr defects on the volume of UO.

Image of FIG. 9.
FIG. 9.

Contour plots of GGA+U electron charge density in the z = 0 plane which crosses (a) a U atom in perfect UO and (b) an interstitial Zr defect in I1, respectively.

Image of FIG. 10.
FIG. 10.

Calculated total density of states of UO with interstitial Zr defects: (a) I1, (b) I2, (c) I3, and (d) I4.

Tables

Generic image for table
Table I.

Calculated lattice constants (Å) and total energies (eV) for a 2 × 2 × 2 supercell of UO based on different k-point grids.

Generic image for table
Table II.

Energetic properties of substitutional Zr defects in a 2 × 2 × 2 supercell of UO.

Generic image for table
Table III.

Atomic Bader charges (|e|) for perfect and defective UO, where the charges on the nearest O and U atoms are averaged.

Generic image for table
Table IV.

Calculated average incorporation energy for the interstitial Zr defect in the 2 × 2 × 2 supercell of UO.

Generic image for table
Table V.

Solution energies and formation energies of zirconium precipitates in uranium dioxide.

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/content/aip/journal/jap/113/18/10.1063/1.4803849
2013-05-09
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First principles modeling of zirconium solution in bulk UO2
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/18/10.1063/1.4803849
10.1063/1.4803849
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