Skip to main content Accessibility help

First-principles investigation of boron incorporation into CRUD under Pressurized Water Reactor conditions

  • Zs. Rák (a1), C. J. O’Brien (a1) and D. W. Brenner (a1)


The accumulation of boron within the porous nickel ferrite (NiFe2O4, NFO) deposits on nuclear fuel rods is a major technological problem with important safety and economical implications. In this work, first-principles results are combined with experimental thermochemical data to analyze the energetics of vacancy formation in NFO and the possibility of B incorporation into the structure of NFO. Under solid-solid equilibrium conditions, the calculations suggest that vacancy formation and B incorporation into the NFO structure is energetically unfavorable, the main limiting factors being the narrow stability domain of NFO and the precipitation of B2O3, Fe3BO5, and Ni3B2O6 as secondary phases. Assuming solid-liquid equilibrium between NFO and the surrounding aqueous solution saturated with respect to NFO, the calculations predict that in operating PWR environment, Ni vacancies are likely to form. Under these conditions the possibility of B incorporation at the Ni vacancy sites cannot be excluded.



Hide All
1. Zhang, S. B., Northrup, J. E., Phys. Rev. Lett. 67, 2339 (1991).
2. Zhang, S. B., J. Phys.-Condens. Mat. 14, R881 (2002).
3. Kubaschewski, O., Alcock, C. B., Spencer, P. J., Materials Thermochemistry, Pergamon Press, New York, 1993.
4. Lany, S., Phys. Rev. B 78, 245207 (2008).
5. Jain, A., Hautier, G., Ong, S. P., Moore, C. J., Fischer, C. C., Persson, K. A., Ceder, G., Physical Review B, 84, 045115 (2011).
6. Stevanovic, V., Lany, S., Zhang, X. W., Zunger, A., Phys. Rev. B 85, 115104 (2012).
7. Guo, H. B., Barnard, A. S., J. Mater. Chem. 21, 11566 (2011).
8. O'Brien, C. J., Rak, Z., Brenner, D. W., J. Phys.-Condens. Mat. 25, 445008 (2013).
9. O'Brien, C. J., Rak, Z., Brenner, D. W., J. Phys. Chem. C 118, 5414 (2014).
10. Windman, T., Shock, E., Geochim. Cosmochim. Ac. 72, A1027 (2008).
11. Llano, J., Eriksson, L.A., J. Chem. Phys. 117, 10193 (2002).
12. Bartmess, J. E., J. Phys. Chem.-Us, 98, 6420 (1994).
13. Henshaw, J., McGurk, J. C., Sims, H. E., Tuson, A., Dickinson, S., Deshon, J., J. Nucl. Mater. 353, 1 (2006).
14. Sawicki, J. A., J. Nucl. Mater. 374, 248 (2008).
Recommend this journal

Email your librarian or administrator to recommend adding this journal to your organisation's collection.

MRS Online Proceedings Library (OPL)
  • ISSN: -
  • EISSN: 1946-4274
  • URL: /core/journals/mrs-online-proceedings-library-archive
Please enter your name
Please enter a valid email address
Who would you like to send this to? *



Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed