First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide

Huang, Gui-Yang; Pastore, Giovanni; Wirth, Brian D.

doi:10.1063/5.0021951

Title: First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide

Journal Article · Fri Oct 09 00:00:00 EDT 2020 · Journal of Applied Physics

DOI:https://doi.org/10.1063/5.0021951· OSTI ID:1671356

;

Based on density functional theory (DFT) calculations, we perform an extensive investigation of intrinsic point defects and Xe impurities in uranium monocarbide (UC). The DFT calculations involve both the conventional generalized gradient approximation (GGA) and the GGA+U approach with the Hubbard parametric term (U), using up to 5×5×5 supercells. GGA calculations for the formation energy of intrinsic defects demonstrate the significant effect of using larger supercells than in previous studies. Results confirm that the ⟨111⟩ and ⟨100⟩ dumbbell interstitials are the most stable interstitial configurations for U and C, respectively. The interstitial mechanisms are favored for self-diffusion of both uranium and carbon and diffusion of Xe under equilibrium conditions. Calculations also reveal that the Xe substitutional defect at the C lattice site tends to adopt an off-site configuration, which can be interpreted as a Xe interstitial–C vacancy complex. We also utilize GGA+U to assess the impact of effective U parameter (Ueff) on the results. Moreover, we introduce a method to estimate the carbon chemical potential by fitting the phase diagram composition data and propose a selection Ueff=1.25 eV based on the experimental Xe diffusion activation energy. With this approach, GGA+U calculations reproduce the available experimental data for the formation energy of the carbon Frenkel pair and can explain the stepwise recovery of intrinsic properties and burst Xe release behavior in UC observed in annealing experiments.

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: 4500079799

OSTI ID:: 1671356

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Vol. 128 Journal Issue: 14; ISSN 0021-8979

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

References (45)

Xenon diffusion in uranium carbide powder Auskern, Allan; Osawa, Yasutaka Journal of Nuclear Materials, Vol. 6, Issue 3 https://doi.org/10.1016/0022-3115(62)90009-0	journal	August 1962
Neutron damage and fission product gas release in the initial burst region of uranium monocarbides Hisayuki, Matsui Journal of Nuclear Materials, Vol. 56, Issue 2 https://doi.org/10.1016/0022-3115(75)90087-2	journal	May 1975
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Fuels for sodium-cooled fast reactors: US perspective Crawford, Douglas C.; Porter, Douglas L.; Hayes, Steven L. Journal of Nuclear Materials, Vol. 371, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2007.05.010	journal	September 2007
Quenched-in vacancies in single crystalline uranium monocarbide (UC) Matsui, H.; Kato, T.; Yagi, K. Radiation Effects and Defects in Solids, Vol. 108, Issue 1 https://doi.org/10.1080/10420158908217874	journal	May 1989
A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides Wen, Xiao-Dong; Martin, Richard L.; Scuseria, Gustavo E. The Journal of Physical Chemistry C, Vol. 117, Issue 25 https://doi.org/10.1021/jp403141t	journal	June 2013
The effect of irradiation and post irradiation annealing on the electrical resistivity of uranium monocarbide Griffiths, L. B. Journal of Nuclear Materials, Vol. 4, Issue 3 https://doi.org/10.1016/0022-3115(61)90088-5	journal	August 1961
Atomistic modeling of intrinsic and radiation-enhanced fission gas (Xe) diffusion in <mml:math altimg="si236.gif" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd" xmlns:sa="http://www.elsevier.com/xml/common/struct-aff/dtd"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">UO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn><mml:mo>±</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>: Implications for nuclear fuel performance modeling Andersson, D. A.; Garcia, P.; Liu, X. -Y. Journal of Nuclear Materials, Vol. 451, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2014.03.041	journal	August 2014
Radiation re-solution of fission gas in uranium dioxide and carbide Ronchi, C.; Elton, P. T. Journal of Nuclear Materials, Vol. 140, Issue 3 https://doi.org/10.1016/0022-3115(86)90205-9	journal	October 1986
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Thermodynamic properties of nuclear material uranium carbide using density functional theory Mankad, Venu H.; Jha, Prafulla K. Journal of Thermal Analysis and Calorimetry, Vol. 124, Issue 1 https://doi.org/10.1007/s10973-015-5106-y	journal	November 2015
Computational studies of conductivity in wide-band-gap semiconductors and oxides Van de Walle, C. G. Journal of Physics: Condensed Matter, Vol. 20, Issue 6 https://doi.org/10.1088/0953-8984/20/6/064230	journal	January 2008
Ground-state electronic structure of actinide monocarbides and mononitrides Petit, L.; Svane, A.; Szotek, Z. Physical Review B, Vol. 80, Issue 4 https://doi.org/10.1103/PhysRevB.80.045124	journal	July 2009
Vacancy Potential and Void Growth on Grain Boundaries Speight, M. V.; Beere, W. Metal Science, Vol. 9, Issue 1 https://doi.org/10.1179/030634575790445161	journal	January 1975
First-principles study of defect behavior in irradiated uranium monocarbide Ducher, R.; Dubourg, R.; Barrachin, M. Physical Review B, Vol. 83, Issue 10 https://doi.org/10.1103/PhysRevB.83.104107	journal	March 2011
Diffusion processes in nuclear fuels Matvke, Hj. Journal of the Less Common Metals, Vol. 121 https://doi.org/10.1016/0022-5088(86)90573-4	journal	July 1986
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Investigation of the diffusion of atomic fission products in UC by density functional calculations Bévillon, Émile; Ducher, Roland; Barrachin, Marc Journal of Nuclear Materials, Vol. 434, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.11.030	journal	March 2013
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
The growth of grain-boundary voids under stress Hull, D.; Rimmer, D. E. Philosophical Magazine, Vol. 4, Issue 42 https://doi.org/10.1080/14786435908243264	journal	June 1959
Diffusion of Fission-Produced Xenon in Uranium Monocarbide Matsui, Hisayuki; Sakanishi, Ken-ichi; Kirihara, Tomoo Journal of Nuclear Science and Technology, Vol. 12, Issue 7 https://doi.org/10.1080/18811248.1975.9733132	journal	July 1975
Properties of vacancies in uranium carbide Schüle, W.; Spindler, P. Journal of Nuclear Materials, Vol. 32, Issue 1 https://doi.org/10.1016/0022-3115(69)90138-X	journal	August 1969
The development of grain-face porosity in irradiated oxide fuel White, R. J. Journal of Nuclear Materials, Vol. 325, Issue 1 https://doi.org/10.1016/j.jnucmat.2003.10.008	journal	February 2004
First-principles study of the stability of fission products in uranium monocarbide Bévillon, Émile; Ducher, Roland; Barrachin, Marc Journal of Nuclear Materials, Vol. 426, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.03.014	journal	July 2012
Uranium-Plutonium Carbide Fuel for Fast Breeder Reactors Matthews, R. Bruce; Herbst, Richard J. Nuclear Technology, Vol. 63, Issue 1 https://doi.org/10.13182/NT83-A33299	journal	October 1983
Electronic structures and mechanical properties of uranium monocarbide from first-principles and calculations Shi, Hongliang; Zhang, Ping; Li, Shu-Shen Physics Letters A, Vol. 373, Issue 39 https://doi.org/10.1016/j.physleta.2009.07.074	journal	September 2009
C-U (carbon-uranium) Okamoto, H. Journal of Phase Equilibria and Diffusion, Vol. 26, Issue 6 https://doi.org/10.1007/s11669-005-0016-5	journal	December 2005
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Application of “channeling” techniques to fission gas release studies Matzke, Hj. Journal of Nuclear Materials, Vol. 30, Issue 1-2 https://doi.org/10.1016/0022-3115(69)90173-1	journal	April 1969
Physics-based modelling of fission gas swelling and release in UO2 applied to integral fuel rod analysis Pastore, Giovanni; Luzzi, Lelio; Di Marcello, Valentino Nuclear Engineering and Design, Vol. 256 https://doi.org/10.1016/j.nucengdes.2012.12.002	journal	March 2013
A Calculation on the Migration of Fission Gas in Material Exhibiting Precipitation and Re-solution of Gas Atoms Under Irradiation Speight, M. V. Nuclear Science and Engineering, Vol. 37, Issue 2 https://doi.org/10.13182/NSE69-A20676	journal	August 1969
Gas release mechanisms in UO ₂ —a critical review Matzke, H. J. Radiation Effects, Vol. 53, Issue 3-4 https://doi.org/10.1080/00337578008207118	journal	January 1980
Calculation of elastic constants in UC, US, and UTe Trygg, J.; Wills, J. M.; Brooks, M. S. S. Physical Review B, Vol. 52, Issue 4 https://doi.org/10.1103/PhysRevB.52.2496	journal	July 1995
Irradiation of Uranium Carbides in JMTR Matsui, Hisayuki; Horiki, Mikio; Kirihara, Tomoo Journal of Nuclear Science and Technology, Vol. 18, Issue 12 https://doi.org/10.1080/18811248.1981.9733343	journal	December 1981
Recovery of Electrical Resistivity in Neutron Irradiated Uranium Monocarbides Matsui, Hisayuki; Kirihara, Tomoo; Ohmichi, Toshihiko Journal of Nuclear Science and Technology, Vol. 9, Issue 10 https://doi.org/10.1080/18811248.1972.9734910	journal	October 1972
Effect of spin-orbit and on-site Coulomb interactions on the electronic structure and lattice dynamics of uranium monocarbide Wdowik, U. D.; Piekarz, P.; Legut, D. Physical Review B, Vol. 94, Issue 5 https://doi.org/10.1103/PhysRevB.94.054303	journal	August 2016
Fuels for Advanced Nuclear Energy Systems Petti, D.; Crawford, D.; Chauvin, N. MRS Bulletin, Vol. 34, Issue 1 https://doi.org/10.1557/mrs2009.11	journal	January 2009
A new fission-gas release model White, R. J.; Tucker, M. O. Journal of Nuclear Materials, Vol. 118, Issue 1 https://doi.org/10.1016/0022-3115(83)90176-9	journal	August 1983
Point defects and transport properties in carbides Matzke, H. Solid State Ionics, Vol. 12 https://doi.org/10.1016/0167-2738(84)90128-0	journal	March 1984
High-pressure structural studies of UC by v-ray diffraction and synchrotron radiation Staun Olsen, J.; Gerward, L.; Benedict, U. Journal of the Less Common Metals, Vol. 121 https://doi.org/10.1016/0022-5088(86)90561-8	journal	July 1986
On the formation and behaviour of point defect clusters in neutron irradiated uranium carbide Eyre, B. L.; Sole, M. J. Journal of Nuclear Materials, Vol. 18, Issue 3 https://doi.org/10.1016/0022-3115(66)90172-3	journal	March 1966
First-principles study of uranium carbide: Accommodation of point defects and of helium, xenon, and oxygen impurities Freyss, Michel Physical Review B, Vol. 81, Issue 1 https://doi.org/10.1103/PhysRevB.81.014101	journal	January 2010
Multiscale modeling of fission gas behavior in U3Si2 under LWR conditions Barani, T.; Pastore, G.; Pizzocri, D. Journal of Nuclear Materials, Vol. 522 https://doi.org/10.1016/j.jnucmat.2019.04.037	journal	August 2019
First-principles study of vacancy, interstitial, noble gas atom interstitial and vacancy clusters in bcc-W Huang, Gui-Yang; Juslin, Niklas; Wirth, Brian D. Computational Materials Science, Vol. 123 https://doi.org/10.1016/j.commatsci.2016.06.022	journal	October 2016

Similar Records

Development and application of a uranium mononitride (UN) potential: Thermomechanical properties and Xe diffusion

Journal Article · Wed Feb 02 00:00:00 EST 2022 · Journal of Nuclear Materials · OSTI ID:1671356

Kocevski, Vancho; Cooper, Michael William Donald; Claisse, Antoine; +1 more

First-principles study of inert gas incorporation and migration in zirconium nitride

Journal Article · Wed Jun 15 00:00:00 EDT 2016 · Transactions of the American Nuclear Society · OSTI ID:1671356

Mei, Zhi-Gang; Yacout, Abdellatif M.; Kim, Yeon Soo; +1 more

Density functional theory calculations of self- and Xe diffusion in U₃Si₂

Journal Article · Fri Dec 21 00:00:00 EST 2018 · Journal of Nuclear Materials · OSTI ID:1671356

Andersson, D. A.; Liu, X. -Y.; Beeler, B.; +3 more

Title: First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide

Citation Formats

References (45)

Similar Records

Related Subjects