Hostname: page-component-cd9895bd7-8ctnn Total loading time: 0 Render date: 2024-12-28T05:08:16.109Z Has data issue: false hasContentIssue false
  • English
  • Français

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

Published online by Cambridge University Press:  30 July 2014

Zs. Rák ,
C. J. O’Brien  and
D. W. Brenner
Zs. Rák
Affiliation:
Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695, USA
C. J. O’Brien
Affiliation:
Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695, USA
D. W. Brenner
Affiliation:
Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695, USA
Get access

Abstract

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.

Keywords

defectsnuclear materialselectronic structure
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1709: Symposium WW – Materials by Design–Merging Advanced In-Situ Characterization with Predictive Simulation , 2014 , mrss14-1709-ww10-09
Copyright
Copyright © Materials Research Society 2014 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

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