The GGA+U calculated lattice constants of UO2 at different Ueff values. The experimental value (Exp.) is also listed for comparison.
The adopted 2 × 2 × 2 supercells of UO2 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.
The concentration influence of substitutional Zr defects on the volume of UO2. The experimental data from Ref. 26 are labeled as asterisk (*).
Contour plots of GGA+U electron charge density of UO2 in the z = 0 plane, which crosses (a) a U atom in perfect UO2 and (b) a substitutional Zr atom in S1 lattice, respectively.
(a) Calculated total (left panels) and projected (right panels) DOS of perfect and defective UO2: (a) TDOS of perfect UO2; (b) PDOS of perfect UO2; (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 UO2.
(a) Calculated TDOS of UO2 with substitutional Zr defects: (a) TDOS of S1; (b) TDOS of S2a; (c)TDOS of S3; and (d) TDOS of S4.
The 2 × 2 × 2 supercells of UO2 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.
The concentration influence of interstitial Zr defects on the volume of UO2.
Contour plots of GGA+U electron charge density in the z = 0 plane which crosses (a) a U atom in perfect UO2 and (b) an interstitial Zr defect in I1, respectively.
Calculated total density of states of UO2 with interstitial Zr defects: (a) I1, (b) I2, (c) I3, and (d) I4.
Calculated lattice constants (Å) and total energies (eV) for a 2 × 2 × 2 supercell of UO2 based on different k-point grids.
Energetic properties of substitutional Zr defects in a 2 × 2 × 2 supercell of UO2.
Atomic Bader charges (|e|) for perfect and defective UO2, where the charges on the nearest O and U atoms are averaged.
Calculated average incorporation energy for the interstitial Zr defect in the 2 × 2 × 2 supercell of UO2.
Solution energies and formation energies of zirconium precipitates in uranium dioxide.
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