Paper Titles

Defect Chemistry and Basic Properties of Non-Stoichiometric PuO₂
p.57

MFPR Model Parameters of the Athermal Irradiation-Induced Transport in Nuclear Fuels
p.71

Oxygen Chemical Diffusion Coefficients of (U, Pu)O_2-x
p.84

Irradiation Creep of Uranium-Plutonium Nitride Fuel and Serviceability of Fuel Element
p.91

Multiscale Modeling of Uranium Mononitride: Point Defects Diffusion, Self-Diffusion, Phase Composition
p.101

On Morphological and Microstructural Changes in Uranium Dioxide Powder during Binder-Free Hot Pressing
p.114

Kinetics of Phosphorus Segregation in the Grain Boundaries of VVER-1000 Pressure Vessel Steels
p.125

Effect of Test Temperature on Mechanical Properties of Austenitic 0.12C18Cr10NiTi and 0.08C16Cr11Ni3Mo Steels Irradiated by Fast Neutrons in the BN-350 Reactor
p.134

Effective Atomic Displacements in Fe-9at.%Cr Alloy
p.139

HomeDefect and Diffusion ForumDefect and Diffusion Forum Vol. 375Multiscale Modeling of Uranium Mononitride: Point...

Multiscale Modeling of Uranium Mononitride: Point Defects Diffusion, Self-Diffusion, Phase Composition

Article Preview

Abstract:

Multiscale computational approach is used to evaluate microscopic parameters for description of nitride nuclear fuel. The results of atomistic simulation and thermodynamic modeling allow to estimate diffusivity and concentrations of point defects at various stoichiometric ratios of UN₁₊_x. The diffusivities of Xe atom were calculated in various equilibrium states. In addition, we obtained the dependence of partial nitrogen pressure on x and temperature. The results of atomistic simulation were used for modeling of nuclear fuel behavior with use of mechanistic fuel codes.

You might also be interested in these eBooks

Defects and Diffusion Phenomena in Materials for Nuclear Technologies

Info:

Periodical:

Defect and Diffusion Forum (Volume 375)

Pages:

101-113

DOI:

https://doi.org/10.4028/www.scientific.net/DDF.375.101

Citation:

Cite this paper

Online since:

May 2017

Authors:

Sergey Starikov*, Alexey Kuksin, Daria Smirnova, Alexey Dolgodvorov, Vladimir Ozrin

Keywords:

Diffusion, Point Defects, Thermodynamics, Uranium Mononitride

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

© 2017 Trans Tech Publications Ltd. All Rights Reserved

Share:

Citation:

* - Corresponding Author

[1] M.S. Veshchunov, V.D. Ozrin, V.E. Shestak et al. Development of the mechanistic code MFPR for modelling fission-product release from irradiated UO2 fuel, Nucl. Eng. Des. 236 (2006) 179-200.

DOI: 10.1016/j.nucengdes.2005.08.006

[2] B. Feng, A. Karahan, M.S. Kazimi, Steady-state fuel behavior modeling of nitride fuels in FRAPCON-EP, J. Nucl. Mater. 427 (2012) 30-38.

DOI: 10.1016/j.jnucmat.2012.04.011

[3] M.S. Veshchunov, A.V. Boldyrev, A.V. Kuznetsov et al., Development of the advanced mechanistic fuel performance and safety code using the multi-scale approach, Nucl. Eng. Des. 295 (2015) 116-126.

DOI: 10.1016/j.nucengdes.2015.09.035

[4] T. Barani, E. Bruschi, D. Pizzocri et al., Analysis of transient fission gas behaviour in oxide fuel using BISON and TRANSURANUS, J. Nucl. Mater. 486 (2017) 96-110.

DOI: 10.1016/j.jnucmat.2016.10.051

[5] M.R. Tonks, D. Andersson, S.R. Phillpot et al., Mechanistic materials modeling for nuclear fuel performance, Annals of nuclear energy 105 (2017) 11-24.

DOI: 10.1016/j.anucene.2017.03.005

[6] V.J. Tennery, T.G. Godfrey, R.A. Potter, Sintering of UN as a function of temperature and N2 pressure, J. Am. Ceram. Soc. 54 (1971) 327-331.

DOI: 10.1111/j.1151-2916.1971.tb12306.x

[7] H. Matzke, Science of Advanced LMFBR Fuels: Solid State Physics, Chemistry and Technology of Carbides, Nitrides and Carbonitrides of Uranium and Plutonium, North-Holland, (1986).

[8] E. Kotomin, Y. Mastrikov, S. Rashkeev, P. Van Uffelen, Implementing first principles calculations of defect migration in a fuel performance code for UN simulations, J. Nucl. Mater. 393 (2009) 292-299.

DOI: 10.1016/j.jnucmat.2009.06.016

[9] M. Klipfel, P. Van Uffelen, Ab initio modelling of volatile fission products in uranium mononitride, J. Nucl. Mater. 422 (2012) 137.

DOI: 10.1016/j.jnucmat.2011.12.018

[10] A. Claisse, T. Schuler, D.A. Lopes, P. Olsson, Transport properties in dilute UN(X) solid solutions (X=Xe, Kr), Phys. Rev. B, 94 (2016) 174302.

[11] A. Yu. Kuksin, S.V. Starikov, D.E. Smirnova, V.I. Tseplyaev, The diffusion of point defects in uranium mononitride: Combination of DFT and atomistic simulation with novel potential, J. All. Comp. 658 (2016) 385-394.

DOI: 10.1016/j.jallcom.2015.10.223

[12] H. Mehrer, Diffusion in Solids: Fundamentals, Methods, Materials, Diffusion-Controlled Processes (Springer Series in Solid-State Sciences), Springer, (2007).

DOI: 10.1007/978-3-540-71488-0

[13] Yu.F. Khromov, R.A. Lyutikov, Certain thermodynamic properties of uranium nitride UNy, Atomic Energy 49 (1980) 448-452 (translated from Russian).

DOI: 10.1007/bf01123922

[14] R. Benz, W.B. Hutchinson, U + N2 reaction layer growth, J. Nucl. Mater. 36 (1970) 135-146.

[15] G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B. 54 (16) (1996) 11169.

DOI: 10.1103/physrevb.54.11169

[16] H. Tagawa, Phase relations and thermodynamic properties of the uranium-nitrogen system, J. Nucl. Mater. 51 (1974) 78-89.

[17] S.L. Hayes, J.K. Thomas, K.L. Peddicord, Material property correlations for uranium mononitride: IV. thermodynamic properties, J. Nucl. Mater. 171 (1990) 300-318.

DOI: 10.1016/0022-3115(90)90377-y

[18] A.Y. Kuksin, D.E. Smirnova, Calculation of diffusion coefficients of defects and ions in UO2, Phys. Solid State 56 (2014) 1214-1223.

DOI: 10.1134/s1063783414060201

[19] M. Klipfel, V. Di Marcello, A. Schubert et al. Towards a multiscale approach for assessing fission product behaviour in UN, J. Nucl. Mater. 442 (2013) 253-261.

DOI: 10.1016/j.jnucmat.2013.08.056

[20] J.B. Holt, M.Y. Almassy, Nitrogen diffusion in uranium nitride as measured by alpha particle activation of 15N, J. Am. Ceram. Soc. 52 (1969) 631-635.

DOI: 10.1111/j.1151-2916.1969.tb16064.x

[21] M.H. Bradbury, H. Matzke, Self-diffusion of plutonium in uranium-plutonium mononitride, J. Nucl. Mater. 75 (1978) 68-76.

DOI: 10.1016/0022-3115(78)90029-6

[22] T.J. Sturiale, M.A. DeCrescente, Self diffusion of nitrogen in uranium mononitride, Tech. Rept. PWAC-477, Contract At(30-1)-2789; 25 pp., September 1965; pp.1-25.

[23] D.K. Reimann, D.M. Kroegbr, T.S. Lundy, Cation self-diffusion in UN1+x , J. Nucl. Mater. 38 (1971) 191-196.

DOI: 10.1016/0022-3115(71)90042-0

[24] H. Matzke, Point defects and transport properties in carbides, Solid State Ionics 12 (1984) 25-45.

DOI: 10.1016/0167-2738(84)90128-0

[25] P. Brommer, F. Gähler, Effective potentials for quasicrystals from ab-initio data, Phil. Mag. 86 (2006) 753-758.

DOI: 10.1080/14786430500333349

[26] P. Brommer, A. Kiselev, D. Schopf, P. Beck, J. Roth, H. -R. Trebin, Classical interaction potentials for diverse materials from ab initiodata: a review of potfit, Modell. Simul. Mater. Sci. Eng. 23 (7) (2015) 074002.

DOI: 10.1088/0965-0393/23/7/074002

[27] J. Melehan, J. Gates, Battelle Memorial Institute, Report No. BMI-1701, (1964).

[28] N. Oi, Xe-133 diffusion in UN single crystals, Z . Naturforschg 21a (1966) 863-864.

DOI: 10.1515/zna-1966-0641

[29] H. Blank, in: R.W. Cahn et al. (Eds. ), Materials Science and Technology, vol. 10A, Weinheim, New York, 1994, p.191.

[30] R. Thetford, M. Mignanelli, The chemistry and physics of modelling nitride fuels for transmutation, J. Nucl. Mater. 320 (2003) 44-53.

DOI: 10.1016/s0022-3115(03)00170-3

[31] V.D. Ozrin, A model for evolution of oxygen potential and stoichiometry deviation in irradiated UO2 fuel, J. Nucl. Mater. 419 (2011) 371-377.

DOI: 10.1016/j.jnucmat.2011.06.042

[32] D. Yu. Lubimov, A.V. Androsov, G.S. Bulatov, K.N. Gedgovd, Thermodynamic modeling of the phase composition of mixed uranium-plutonium mononitride under fast-neutron irradiation to burn-up 80 GW days/ton and temperature 900–1400 K", Atomic Energy 114 (2013).

DOI: 10.1007/s10512-013-9704-0

[33] M.S. Veshchunov, R. Dubourg, V.D. Ozrin, V.E. Shestak, V.I. Tarasov, Mechanistic modelling of urania fuel evolution and fission product migration during irradiation and heating, J. Nucl. Mater. 362 (2007) 327-335.

DOI: 10.1016/j.jnucmat.2007.01.081

[34] Y. Arai, A. Maeda, K. Shiozawa, T. Ohmichi, Chemical forms of solid fission products in the irradiated uranium-plutonium mixed nitride fuel, J. Nucl. Mater. 210 (1994) 161-166.

DOI: 10.1016/0022-3115(94)90233-x

[35] H. Tagawa, Equilibrium nitrogen pressures and thermodynamic properties of uranium sesquinitride, J. Nucl. Mater. 41 (1971) 313-319.

DOI: 10.1016/0022-3115(71)90168-1

[36] P. -Y. Chevalier, E. Fischer, B. Cheynet, Thermodynamic modelling of the N–U system, J. Nucl. Mater. 280 (2000) 136-150.