Publications

F-BRIDGE Publications


A First-Principles DFT Study of UN Bulk and (001) Surface: Comparative LCAO and PW Calculations
R. A. Evarestov, A. V. Bandura, M. V. Losev, E. A. Kotomin, YU. F. Zhukovskii, D. Bocharov, J. Comput. Chem. 29 2079 (2008)

First principles modelling of oxygen impurities in UN nuclear fuels
E.A. Kotomin, Yu.A. Mastrikov, J. Nucl. Mater. 377, 492 (2008)

First-principles modelling of radiation defects in advanced nuclear fuels
E.A. Kotomin, D. Gryaznov, R.W. Grimes, D. Parfitt, Yu.F. Zhukovskii, Yu.A. Mastrikov, P. Van Uffelen, V.V. Rondinella, R.J.M. Konings, Nucl. Instrum. Methods B 266, 2671 (2008)

Irradiation effects in helium implanted silicon carbide measured by X-ray absorption spectrometry
M. A. Pouchon, J. Chen, A. Froideval, M. Janousch, C. Degueldre, J. Nucl. Mater. 385, 299 (2009)

Implementing first principles calculations of defect migration in a fuel performance code for UN simulations
E.A. Kotomin, Yu.A. Mastrikov, S.N. Rashkeev, P. Van Uffelen, J. Nucl. Mat. 393, 292 (2009)

Chemisorption of a molecular oxygen on the UN(001) surface: Ab initio calculations
Y. Zhukovskii, D. Bocharov, E. Kotomin, J. Nucl. Mater. 393, 504 (2009)

First principles calculations of oxygen adsorption on the UN (001) surface
Yu.F. Zhukovskii, D. Bocharov, E.A. Kotomin, R.A. Evarestov, A.V. Bandura, Surface Science 603, 50 (2009)

A molecular dynamics study of radiation induced diffusion in uranium dioxide
G. Martin, S. Maillard, L. Van Brutzel, P. Garcia, B. Dorado, C. Valot, J. Nucl. Mater. 385, 351 (2009)

GGA+U study of the incorporation of iodine in uranium dioxide
B. Dorado, M. Freyss, G. Martin, Eur. Phys. J. B 69, 203 (2009)

DFT+U calculations of the ground state and metastable states of uranium dioxide
B. Dorado, B. Amadon, M. Freyss, M. Bertolus, Phys. Rev. B 79, 235125 (2009)

Computer simulation of defects formation and equilibrium in non-stoichiometric uranium dioxide
E. Yakub, C. Ronchi , D. Staicu, , J. Nucl. Mater. 389, 119 (2009)

Predicting the probability for fission gas resolution into uranium dioxide
D.C. Parfitt, R.W. Grimes, J. Nucl. Mater. 392, 28 (2009)

Self-diffusion near symmetrical tilt grain boundaries in UO2 matrix: a molecular dynamics simulation study
E. Vincent-Aublant, L. Van Brutzel, J.M. Delaye, J. Nucl. Mater. 392, 114 (2009)

Implementing first principles calculations of defect migration in a fuel performance code for UN simulations
E.A. Kotomin, Y.A. Mastrikov, S.N. Rashkeev, P. Van Uffelen, Journal of Nuclear Materials 393, 292 (2009)

Large molecular dynamics simulations of collision cascades in mono-crystal, bicrystal, and poly-crystal UO2
L. Van Brutzel, E. Aublant-Vincent, Nucl. Instr. Methods B 267, 3013 (2009)

Molecular dynamics simulation of helium and oxygen diffusion in UO2±x
K. Govers, S.E. Lemehov, M. Hou, M. Verwerft, J. Nucl. Mater 395, 131 (2009)

Laser melting of uranium carbides
C.A. Utton, F. De Bruycker, K. Boboridis, R. Jardin, H. Noel, C. Guéneau, D. Manara, J. Nucl. Mater. 385, 443 (2009)

Impact of auto-irradiation on the thermophysical properties of oxide nuclear reactor fuels
D. Staicu, T. Wiss, V.V. Rondinella, J.-P. Hiernaut, R.J.M. Konings, C. Ronchi, J. Nucl. Mater. 397, 8 (2010)

Oxygen diffusion in relation to p-type doping in uranium dioxide
P. Garcia, M. Fraczkiewicz, C. Davoisne, G. Carlot, B. Pasquet, G. Baldinozzi, D. Siméone, C. Petot, J. Nucl. Mater. 400, 112 (2010)

Helium release in uranium dioxide in relation to grain boundaries and free surfaces
G. Martin, P. Garcia, C. Sabathier, G. Carlot, T. Sauvage, P. Desgardin, C. Raepsaet and H. Khodja, Nucl. Instrum. Methods B. 268, 2133 (2010)

First-principles study of uranium carbide: Accommodation of point defects and of helium, xenon, and oxygen impurities
M. Freyss, Phys. Rev. B 81, 014101 (2010)

Ionization energies for the actinide mono- and dioxides series, from Th to Cm: theory versus experiment
I. Infante, A. Kovacs, G. La Macchiac, A. R. Moghal Shahi, J. K. Gibson, L. Gagliardi, J. Phys. Chem. A 114, 2007 (2010)

An atomistic approach to self-diffusion in uranium dioxide
B. Dorado, J. Durinck, M. Freyss, M. Bertolus, J. Nucl. Mater. 400, 103 (2010)

Diffusion of helium in non-stoichiometric uranium dioxide
E. Yakub, C. Ronchi, D. Staicu, J. Nucl. Mater. 400, 189 (2010)

Strain field and line energies of dislocations in uranium dioxide
D.C. Parfitt, C.L. Bishop, M.R. Wenman, R.W. Grimes, J. Phys.: Condens. Matt. 22, 175004 (2010)

Atomistic study of stability of xenon nanoclusters in uranium oxide
A. Chartier, L. Van Brutzel, M. Freyss, Phys. Rev. B 81, 174111 (2010)

Stability of oxygen point defects in UO2 by first-principles DFT+U calculations: importance of occupation matrix control and Jahn-Teller distortion
B. Dorado, M. Freyss, G. Jomard, M. Bertolus, Phys. Rev. B 82, 035114 (2010)

On the solution and migration of single Xe atoms in uranium dioxide – An interatomic potentials study
K. Govers, S.E. Lemehov, M. Verwerft, J. Nucl. Mater. 405, 252 (2010)

Establishing the isotropy of displacement cascades in UO2 through molecular dynamics simulation
C.L. Bishop, R.W Grimes, D.C. Parfitt, Nucl. Inst. Meth. B, 268, 2915 (2010)

Modeling and simulation of nuclear fuel materials
R. Devanathan, L. Van Brutzel, A. Chartier, C. Gueneau, A.E. Mattsson, V. Tikare, T. Bartel, T. Besmann, M. Stan and P. Van Uffelen, Energy Environ. Sci. 3, 1406 (2010)

Reasssessing the melting temperature of PuO2
F. De Bruycker, K. Boboridis, D. Manara, P. Pöml, M. Rini, R.J.M. Konings, Materials Today 13, 52 (2010)

Density functional theory calculations on magnetic properties of actinide compounds
D. Gryaznov, E. Heifets, D. Sedmidubsky, Phys. Chem. Chem. Phys. 12, 12273 (2010)

Characterization of the anisotropy of PyC by Raman spectroscopy
E. López-Honorato, P.J. Meadows, R.A. Shatwell, P. Xiao, Carbon 48, 881 (2010)

Basic research in support of innovative fuels design for the GEn IV systems: The F-BRIDGE project
C. Valot, M. Bertolus, R. Konings, J. Somers, R. Konings, Nucl. Eng. Des. 241, 3521 (2011)

Irradiation-induced heterogeneous nucleation in uranium dioxide
G. Martin, P. Garcia, C. Sabathier, F. Garrido, B. Dorado, S. Maillard, Phys. Lett. A 374, 3038 (2010)

Impact of auto-irradiation on the thermophysical properties of oxide nuclear reactor fuels
D. Staicu, T. Wiss, V.V. Rondinella, J.P. Hiernaut, R.J.M. Konings, C. Ronchi, J. Nucl. Mater. 397, 8 (2010)

Silver Diffusion in Coated Fuel Particles
E. Lopez-Honorato, D.X. Yang, J. Tan, P.J. Meadows, P. Xiao, J. Am. Ceram. Soc. 93, 3076 (2010)

Effect of Microstructure on the Resilience of Silicon Carbide to Palladium Attack
E. Lopez-Honorato, K. Fu, P.J. Meadows, J. Tan, P. Xiao, J. Am. Ceram. Soc. 93, 4135 (2010)

First-principles calculation and experimental study of oxygen diffusion in uranium dioxide
B. Dorado, P. Garcia, G. Carlot, C. Davoisne, M. Fraczkiewicz, B. Pasquet, M. Freyss, C. Valot, G. Baldinozzi, D. Siméone, M. Bertolus, Phys. Rev. B 83, 035126 (2011)

DFT calculations of point defects on UN(001) surface
D. Bocharov, D. Gryaznov, Yu.-F. Zhukovskii, E. A. Kotomin, Surf. Sci. 605, 396 (2011)

Silver diffusion in SiC layer
E. Lopez-Honorato, Z. Huixing, D.X. Yang, P. Xiao, J. Am. Ceram. Soc. 94, 3064 (2011)

(Solid+gas) equilibrium studies for neptunium dioxide
P. Gotcu-Freis, J.-P. Hiernaut, J.-Y. Colle, R.J.M. Konings, J. Chem. Thermodyn. 43, 492 (2011)

The vaporisation behaviour of americium dioxide by use of mass spectrometry
P. Gotcu-Freis, J.-P. Hiernaut, J.-Y. Colle, R.J.M. Konings, J. Nucl. Mater. 409, 194 (2011)

Mass spectrometric studies of the vapor phase in the Pu-O system
P. Gotcu-Freis, J.Y Colle, J.P Hiernaut, F. Naisse, C. Guéneau, R.J.M. Konings, J. Chem. Thermodyn., 43, 1164 (2011)

The melting behaviour of plutonium dioxide: a laser heating study
F. De Bruycker, K. Boboridis, P. Pöml, R. Eloirdi, R.J.M. Konings, D. Manara, J. Nucl. Mater. 416, 166 (2011)

Thermodynamic modelling of advanced oxide and carbide nuclear fuels: Description of the U–Pu–O–C systems
C. Guéneau N. Dupin, B. Sundman, C. Martial, J.-C. Dumas, S. Gossé, S. Chatain, F. De Bruycker, D. Manara, R.J.M. Konings, J. Nucl. Mater. 419, 145 (2011)

First-principles and experimental study of oxygen diffusion in uranium dioxide
B. Dorado, P. Garcia, G. Carlot, C. Davoisne, M. Fraczkiewicz, B. Pasquet, M. Freyss, C. Valot, G. Baldinozzi, D. Simeone, M. Bertolus, Phys. Rev. B 83, 035126 (2011)

Comment on “Interplay of defect cluster and the stability of xenon in uranium dioxide from density functional calculations”
B. Dorado, B. Amadon, G. Jomard, M. Freyss, M. Bertolus, Phys. Rev. B 84, 096101 (2011)

How accurate are electronic structure methods for actinide chemistry?
B. Averkiev, M. Mantina, R. Valero, I. Infante, A Kovacs, D. G. Truhlar, L. Gagliardi, Theor. Chem. Acc. 129, 657 (2011)

Effect of the cascade energy on defect production in uranium dioxide
G. Martin, P. Garcia, L. Van Brutzel, B. Dorado, S. Maillard, Nucl. Instrum. Methods B 269, 1727 (2011)

Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and sub-surface vacancies
D. Bocharov, D. Gryaznov, Yu. F. Zhukovskii, E.A. Kotomin, J. Nucl. Mater. 416, 200 (2011)

On the melting of uranium/plutonium mixed dioxides with high-Pu content : A laser heating study
F. De Bruycker, K. Boboridis, R.J.M. Konings, M. Rini, R. Eloirdi, C. Guéneau, N. Dupin, D. Manara, J. Nucl. Mater. 419, 186 (2011)

Modeling multiple defects in ionic phases like UO2±x using the Compound Energy Formalism
B. Sundman, C. Guéneau, N. Dupin, Acta Mater. 59, 6039 (2011)

A thermodynamic study of the Pu-Am-O system
P. Gotcu-Freis, J-Y. Colle, C. Guéneau, N. Dupin, B. Sundman, R.J.M. Konings, J. Nucl. Mater. 414, 408 (2011)

Computed vibrational frequencies of actinide oxides AnO0/+/2+ and AnO20/+/2+ (An = Th, Pa, U, Np, Pu, Am, Cm)
A. Kovács, R.J.M Konings, J. Phys. Chem. A 115, 6646 (2011)

Multiscale modelling for the fission gas behaviour in the TRANSURANUS code
P. Van Uffelen, G. Pastore, V. Di Marcello and L. Luzzi, Nuclear Engineering and Technology 43, 477 (2011)

Solubility of trivalent cations into uranium dioxide
S.C. Middleburgh, D.C. Parfitt, C.L. Bishop, R.W. Grimes, B. Dorado, M. Bertolus, P.R. Blair, L. Hallstadius, J. Nucl. Mater. 420, 258 (2012)

Assessment of density functional theory for bonds formed between rare gases and open-shell atoms: computational study of small molecules containing He, Kr and Xe
M. Bertolus, M. Major, V. Brenner, Phys. Chem. Chem. Phys. 14, 553 (2012)

An in situ TEM study of the evolution of Xe bubble populations in UO2
A. Michel, C. Sabathier, G. Carlot, O. Kaitasov, S. Bouffard, P. Garcia, C. Valot, Nucl. Instrum. Methods B 272, 218 (2012)

Irradiation damage effects on helium migration in sintered uranium dioxide
G. Martin, C. Sabathier, G. Carlot, P. Desgardin, C. Raepsaet, T. Sauvage, H. Khodja, P. Garcia, Nucl. Instrum. Methods B 273, 122 (2012)

Nucleation and growth of intragranular defect and insoluble atom clusters in nuclear oxide fuels
P. Garcia, G. Martin, C. Sabathier, G. Carlot, A. Michel, P. Martin, B. Dorado, M. Freyss, M. Bertolus, R. Skorek, J. Noirot, L. Noirot, O. Kaitasov, S. Maillard, Nucl. Instrum. Methods B 277, 98 (2012)

A study of helium mobility in polycrystalline uranium dioxide
P. Garcia, G. Martin, P. Desgardin, G. Carlot, T. Sauvage, C. Sabathier, E. Castelier, H. Khodja, M.F. Barthe, J. Nucl. Mater. 430, 156 (2012)

A TEM study of bubbles growth with temperature in xenon and krypton implanted uranium dioxideA study of helium mobility in polycrystalline uranium dioxide
P. Garcia, G. Martin, P. Desgardin, G. Carlot, T. Sauvage, C. Sabathier, E. Castelier, H. Khodja, M.F. Barthe, J. Nucl. Mater. 430, 156 (2012)

A. Michel, C. Sabathier, G. Carlot, M. Cable, S. Bouffard, P. Garcia, Defect Diffus Forum 323-325, 191 (2012)

Iodine volume diffusion measurements in uranium dioxide
E. Pizzi, P. Garcia, G. Carlot, H. Palancher, S. Maillard, B. Pasquet, I. Roure, C. Pozo, C. Maurice, Defect Diffus Forum 323-325, 197 (2012)

Ab Initio Modelling of Volatile Fission Products in Uranium Mononitride
M. Klipfel, P. Van Uffelen, Journal of Nuclear Materials 422, 137 (2012)

First principles simulations on surface properties and oxidation of nitride nuclear fuels
D. Bocharov, Yu. F. Zhukovskii, D. Gryaznov, E. A. Kotomin, in Advances in Nuclear Fuel (InTech Open Access Publisher, 2012)

The first-principles treatment of the electron-correlation and spin-orbital effects in uranium mononitride nuclear fuels
D. Gryaznov, E. Heifets, E. A. Kotomin, Phys. Chem. Chem. Phys. 14, 4482 (2012)

The Melting Behaviour of Oxide Nuclear Fuels: Effects of the Oxygen Potential Studied by Laser Heating
D. Manara, R. Böhler, K. Boboridis, L. Capriotti, A. Quaini, L. Luzzi, F. De Bruycker, C. Guéneau, N. Dupin, R. Konings, Procedia Chem. 7, 505 (2012)

Theoretical study of the structure and bonding in ThC2 and UC2
P. Pogány, A. Kovács, Z. Varga, M. F. Bickelhaupt, R.J.M. Konings, J. Phys. Chem. A 116, 747 (2012)

Theoretical Study of Bond Distances and Dissociation Energies of Actinide Oxides AnO and AnO2
A. Kovács, P. Pogány, R.J.M. Konings, Inorg. Chem. 51, 4841 (2012)

Theoretical study of the Pu and Am dicarbide molecules
P. Pogány, A. Kovács, D. Szieberth, R. J. M. Konings, Structural Chemistry 23, 1281 (2012)

Molecular dynamics study of Xe bubble re-solution in UO2
K. Govers, C. L. Bishop, D. C. Parfitt, S. E. Lemehov, M. Verwerft, R. W. Grimes, Journal of Nuclear Materials 420, 282 (2012)

Segregation of xenon to dislocations and grain boundaries in uranium dioxide
P. V. Nerikar, D. C. Parfitt, L. A. Casillas Trujillo, A. A. Andersson, C. Unal, S. B. SInnott, R. W. Grimes, B. P. Uberuaga and C. R. Stanek, Phys. Rev. B, 84 174105 (2011)

The influence of dipole polarisation on threshold displacement energies in UO2
C. L. Bishop, S. T. Murphy, M. J. D. Rushton and R. W. Grimes, Nucl. Instrum. Meth. B, 274 195 (2012)

Molecular dynamics study of grain boundary diffusion of fission gas in uranium dioxide
K. Govers, S.E. Lemehov, M. Verwerft, Defect Diffus. Forum 323-325, 215 (2012)

Modelling Fission Gas Bubble Distribution in UO2
R. Skorek, S. Maillard, A. Michel, G. Carlot, E. Gilabert, T. Jourdan, Defect Diffus. Forum 323-325, 209 (2012)

Free energy of Xe incorporation at point defects, in nanovoids and bubbles in UO2
S. Murphy, A. Chartier, L. Van Brutzel, J.P. Crocombette, Phys. Rev B85, 144102 (2012)

First-principles calculations of uranium diffusion in uranium dioxide
B. Dorado, D. A. Andersson, C. R. Stanek, M. Bertolus, B. P. Uberuaga, G. Martin, M. Freyss, P. Garcia, Phys. Rev B 86, 035110 (2012)

Atomistic Simulation of Nuclear Fuels
M. Krack, MRS Symposium proceedings, 1383, 19 (2012)

Frenkel pair recombinations in UO2: Importance of explicit description of polarizability in core-shell molecular dynamics simulations
F. Devynck, M. Iannuzzi, M. Krack, Phys. Rev. B 85, 184103 (2012)

Analysis of the anisotropy, stoichiometry and polytypes in pyrolytic carbon and silicon carbide coatings
E. López-Honorato, R. A. Shatwell, P. Guillermier, D. Manara, P. Xiao, J. Somers, J. Nucl. Mater. 432, 334 (2013)

Silicon carbide polytype characterisation in coated fuel particles by Raman spectroscopy and 29Si magic angle spinning NMR
E. Lopez-Honorato, C. Brigden, R.A. Shatwell, H. Zhang, I. Farnan, P. Xiao, P. Guillermier, J. Somers, J. Nucl. Mater. 433, 199 (2013)

Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium Mononitride
E. A. Kotomin, J. Nuc. Mat. 435, 102 (2013)