First-principles prediction of the thermodynamic stability of xenon in monoclinic, tetragonal, and yttrium-stabilized cubic ZrO{sub 2}

Journal Article · Tue Feb 01 00:00:00 EST 2011 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.83.052103· OSTI ID:21538105

Chao, Jiang ^[1]; Xiangyang, Liu; Sickafus, Kurt E ^[2]

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1. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083 (China)
2. Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

Fission product incorporation in ceramic fuels has long been an active area of research. In this work, we consider a special case of xenon incorporation in ZrO{sub 2} in the framework of closed systems under extreme radiation conditions where thermal defects are less important than cascade driven defects. The energetics of a variety of defect configurations associated with xenon incorporation are considered. We use first-principles density-functional theory (DFT) calculations to predict the thermodynamic stability of xenon in different ZrO{sub 2} structural forms, including monoclinic, tetragonal, and yttrium-stabilized cubic ZrO{sub 2}. Two defect configurations are found to dominate the fission gas incorporation process: xenon interstitial and oxygen substitutional configurations. In yttrium-stabilized cubic ZrO{sub 2}, the pre-existing structural oxygen vacancies provide ideal sites for Xe incorporation since no oxygen Frenkel pairs need to be formed. The charge-transfer issue in oxides modeling is important in defects calculations. This issue has also been addressed through our supercell benchmark calculations.

• OSTI ID: 21538105
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 83, Issue 5; Other Information: DOI: 10.1103/PhysRevB.83.052103; (c) 2011 American Institute of Physics; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BENCHMARKS
CERAMICS
COMPUTERIZED SIMULATION
CONFIGURATION
CRYSTAL DEFECTS
CUBIC LATTICES
DENSITY FUNCTIONAL METHOD
FISSION PRODUCTS
FORECASTING
FRENKEL DEFECTS
INTERSTITIALS
MATRIX MATERIALS
MONOCLINIC LATTICES
STABILITY
TETRAGONAL LATTICES
XENON
YTTRIUM ADDITIONS
ZIRCONIUM OXIDES
CALCULATION METHODS
CHALCOGENIDES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
ELEMENTS
FLUIDS
GASES
ISOTOPES
MATERIALS
NONMETALS
OXIDES
OXYGEN COMPOUNDS
POINT DEFECTS
RADIOACTIVE MATERIALS
RARE GASES
SIMULATION
TRANSITION ELEMENT COMPOUNDS
VACANCIES
VARIATIONAL METHODS
ZIRCONIUM COMPOUNDS