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Title: Interatomic potentials for mixed oxide and advanced nuclear fuels

Journal Article · · Physical Review B

Sponsoring Organization:
USDOE
OSTI ID:
1099970
Journal Information:
Physical Review B, Journal Name: Physical Review B Vol. 83 Journal Issue: 9; ISSN 1098-0121
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 21 works
Citation information provided by
Web of Science

References (28)

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Cooperativity among defect sites in A O 2 + x and A 4 O 9 ( A = U , Np , Pu ) : Density functional calculations journal January 2009
Modeling and simulation of nuclear fuel materials journal January 2010
Electronic Structure and Elastic Properties of Strongly Correlated Metal Oxides from First Principles: LSDA + U, SIC-LSDA and EELS Study of UO2 and NiO journal March 1998
Basic mechanisms of Frenkel pair recombinations in UO 2 fluorite structure calculated by molecular dynamics simulations journal July 2008
Thermal expansions of NpO2 and some other actinide dioxides journal May 1997
Structural behavior of uranium dioxide under pressure by LSDA + U calculations journal February 2007
Comparison of interatomic potentials for UO2. Part I: Static calculations journal June 2007
Comparison of interatomic potentials for UO2 journal May 2008
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Interatomic Potentials from First-Principles Calculations: The Force-Matching Method journal June 1994
Nature of the 5 f states in actinide metals journal February 2009
The zero static internal stress approximation in lattice dynamics, and the calculation of isotope effects on molar volumes journal November 1996
Molecular dynamics study of mixed oxide fuel journal April 2001
Recent problems and progress in the study of UO 2 and mixed UO 2 –PuO 2 journal January 1987
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
GULP: A computer program for the symmetry-adapted simulation of solids journal January 1997
Automating first-principles phase diagram calculations journal August 2002
Energetic recoils in UO2 simulated using five different potentials journal May 2009
Plutonium and uranium accommodation in pyrochlore oxides journal March 2005
Band theory and Mott insulators: Hubbard U instead of Stoner I journal July 1991
Evaluation of thermal properties of UO2 and PuO2 by equilibrium molecular dynamics simulations from 300 to 2000K journal September 2005
Ab initio construction of interatomic potentials for uranium dioxide across all interatomic distances journal November 2009
Method for locating low-energy solutions within DFT + U journal November 2010
Radiation effects in crystalline ceramics for the immobilization of high-level nuclear waste and plutonium journal June 1998
Plane-wave pseudopotential study of point defects in uranium dioxide journal August 2001
Point defects and clustering in uranium dioxide by LSDA + U calculations journal March 2008

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