Stability mechanism of cuboctahedral clusters in UO2: First-principles calculations

Details Stability mechanism of cuboctahedral clusters in UO2: First-principles calculations Stability mechanism of cuboctahedral clusters in UO2: First-principles calculations

2008-06-11

arxiv.org/abs/0806.1792v1

Phys. Rev. B 77, 180101(R) (2008)

Physics

Condensed Matter

Materials Science

5 pages, 3 figures

Scientific paper

10.1103/PhysRevB.77.180101

The stability mechanism of cuboctahedral clusters in nonstoichiometric uranium dioxide is investigated by first-principles LSDA+U method. Calculations reveal that the structural stability is inherited from U6O12 molecular cluster whereas the energy gain through occupying its center with an additional oxygen makes the cluster win out by competition with point oxygen interstitials. Local displacement of the center oxygen along <111> direction also leads the cluster 8-folded degeneracy and increases relatively the concentration at finite temperatures. But totally, elevation of temperature, i.e., the effect of entropy, favors point interstitial over cuboctahedral clusters.

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