F-BRIDGE Project

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 UO_2±x
K. Govers, S.E. Lemehov, M. Hou, M. Verwerft, J. Nucl. Mater 395, 131 (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)