Document Type : Original Article


Physics and Accelerators Research School, Nuclear Science and Technology Research Institute, AEOI, Tehran, Iran


Understanding thermal behavior and processes underlying the heat transport of UO2 nuclear fuel in nuclear reactor plays a key role in predicting the efficiency of the fuel. If the heat transport, which is an important parameter in temperature distribution of the fuel, does not occur properly, the continuous increase of temperature would lead to the melting of the fuel and therefore, environmental hazards. In this work, by using a non-spin-polarized calculation for the simple description of the paramagnetic state and ignoring the Hubbard correction, the thermal properties and phonon properties of bulk UO2 are calculated. These calculations are based on the density-functional theory (DFT) and density-functional perturbation theory (DFPT). To determine the lattice-vibration properties by the finite-displacement method, we have calculated the second-order and third-order force constants based on which such quantities as  constant-volume specific heat, Gruneisen parameter, three-phonon scattering rate, scattering rate due to different levels of isotopic enrichment, and cumulative thermal conductivity are calculated. The results of the calculated specific heat based on the harmonic approximation show a good agreement with the experimental values, specifically for temperatures lower than 400 Kelvin. The results obtained for three-phonon scattering rate reveal that the scattering rate increases with temperature, thereby leading to the decrease of thermal conductivity. The results related to different levels of isotopic enrichments do not show any sensible changes in the scattering rates.


  1. T Godfrey, W Fulkerson, T Kollie, J Moore, and D McElroy, J. of the American Ceramic Society 48, 6 (1965) 297.

  2. G Dolling, R Cowley, and AWoods, Canadian Journal of Physics 43, 8 (1965) 1397.

  3. L Goldsmith and J Douglas, J. of Nucl. Mater. 47, 1 (1973) 31.

  4. J Fink, M Chasanov, and L Leibowitz, J. of Nucl. Mater. 102, 1 (1981) 17.

  5. J Fink, J. of Nucl. Mater. 279, 1 (2000) 1.

  6. S Motoyama, Y Ichikawa, Y Hiwatari, A Oe, Phys. Rev. B 60, 1 (1999) 292.

  7. K Yamada, K Kurosaki, M Uno, and S Yamanaka, J. of Alloys and Compounds 307 (2000) 10.

  8. T Arima, S Yamasaki, Y Inagaki, K Idemitsu, J. of Alloys and Compounds 400 (2005) 43.

  9. G Kaur, P Panigrahi, M C Valsakumar, Modelling and Simulation in Materials Science and Engineering 21 (2013) 065014.

10. J W L Pang, W J L Buyers, A Chernatynskiy, M D Lumsden, B C Larson, S R Phillpot, Phys. Rev.Lett. 110 (2013) 157401.

11. A Resnick, K Mitchell, J Park, E B Farfn, and T Yee, Nuclear Engineering and Technology (2019). doi:

12. E Torres, T Kaloni, J. of Nucl. Matter. 521 (2019) 137.

13. G Amoretti, A Blaise, R Caciu_o, J M Fournier, M T Hutchings, R Osborn, A D Taylor, Phys. Rev. B 40 (1989) 1856.

14. J Faber, G H Lander, B R Cooper, Phys. Rev. Lett. 35 (1975) 1770.

15. M Idiri, T Le Bihan, S Heathman, J Rebizant, Physical Review B 70, 1 (2004) 014113.

16. P Hohenberg and W Kohn, Phys. Rev. 136 (3B) (1964) B 864.

17. W Kohn, L J Sham, Phys. Rev. 140, 4A (1965) A1133.

18. B Dorado, B Amadon, M Freyss, M Bertolus, Phys. Rev. B 79 (2009) 235125.

19. M Freyss, B Dorado, M Bertolus, G Jomard, E Vathonne, P Garcia, and B Amadon, 113 in Ψk Scientific Highlight Of The Month, (2012). URL:

20. S Sheykhi and M Payami, Physica C: Superconductivity and its Applications 549 (2018) 93.

21. R Peierls, in: Selected Scientific Papers of Sir Rudolf Peierls: (With Commentary), World Scientific (1997) 15.

22. S Sheykhi and M Payami,

23. W Neil Ashcroft, “Solid State Physics”, Cambridge University Press (1990).

24. M Omini, A Sparavigna, Physica B: Condensed Matter 212, 2 (1995) 101.

25. L Lindsay, D A Broido, and N Mingo, Phys. Rev. B 82 (2010) 161402.

26. W Li, L Lindsay, D A Broido, D A Stewart, and N Mingo, Phys. Rev. B 86 (2012) 174307.

27. N Mingo, D Stewart, D Broido, L Lindsay, and W Li, In: S. Shinde, G. Srivastava (eds) Length-Scale Dependent Phonon Interactions, Topics in Applied Physics, vol 128, Springer (2014) 137.

28. P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, D Ceresoli, G L Chiarotti, M Cococcioni, and I Dabo, et al., J. of physics: Cond. Matter 21, 39 (2009) 395502.

29. J P Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865.

30. S Baroni, S de Gironcoli, A Dal Corso, and P Giannozzi, Rev. Mod. Phys. 73 (2001) 515.

31. M Sanati, R C Albers, T Lookman, and A Saxena, Phys. Rev. B 84 (2011) 014116.

32. W M Jones, J Gordon, and E A Long, J. Chem. Phys. 20 (1952) 695.

33. G E Moore and K K Kelley, J. Amer. Chem. Soc. 69 (1947) 2105.

34. W Li, J Carrete, N A Katcho, and N Mingo, Comp. Phys. Communications 185, 6 (2014) 1747.

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