DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Theoretical assessment of bonaccordite formation in pressurized water reactors

Abstract

The free energy of formation of bonaccordite (Ni2FeBO5) as a function of temperature has been calculated using a technique that combines first principles calculations with experimental free energies of formation of aqueous species. The results suggest that bonaccordite formation from aqueous metal ions (Ni2+ andFe3+) and boric acid is thermodynamically favorable at elevated temperature and pH that have been predicted to exist at the CRUD-clad interface in deposits thicker than 60 μm.

Authors:
 [1];  [1];  [2];  [3];  [3];  [1]
  1. North Carolina State Univ., Raleigh, NC (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1261358
Alternate Identifier(s):
OSTI ID: 1359408
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Nuclear Materials
Additional Journal Information:
Journal Volume: 474; Journal ID: ISSN 0022-3115
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
22 GENERAL STUDIES OF NUCLEAR REACTORS

Citation Formats

Rak, Zsolt, O'Brien, Chris, Shin, Dongwon, Andersson, Anders David, Stanek, Christopher, and Brenner, Donald. Theoretical assessment of bonaccordite formation in pressurized water reactors. United States: N. p., 2016. Web. doi:10.1016/j.jnucmat.2016.02.016.
Rak, Zsolt, O'Brien, Chris, Shin, Dongwon, Andersson, Anders David, Stanek, Christopher, & Brenner, Donald. Theoretical assessment of bonaccordite formation in pressurized water reactors. United States. https://doi.org/10.1016/j.jnucmat.2016.02.016
Rak, Zsolt, O'Brien, Chris, Shin, Dongwon, Andersson, Anders David, Stanek, Christopher, and Brenner, Donald. Fri . "Theoretical assessment of bonaccordite formation in pressurized water reactors". United States. https://doi.org/10.1016/j.jnucmat.2016.02.016. https://www.osti.gov/servlets/purl/1261358.
@article{osti_1261358,
title = {Theoretical assessment of bonaccordite formation in pressurized water reactors},
author = {Rak, Zsolt and O'Brien, Chris and Shin, Dongwon and Andersson, Anders David and Stanek, Christopher and Brenner, Donald},
abstractNote = {The free energy of formation of bonaccordite (Ni2FeBO5) as a function of temperature has been calculated using a technique that combines first principles calculations with experimental free energies of formation of aqueous species. The results suggest that bonaccordite formation from aqueous metal ions (Ni2+ andFe3+) and boric acid is thermodynamically favorable at elevated temperature and pH that have been predicted to exist at the CRUD-clad interface in deposits thicker than 60 μm.},
doi = {10.1016/j.jnucmat.2016.02.016},
journal = {Journal of Nuclear Materials},
number = ,
volume = 474,
place = {United States},
year = {Fri Mar 04 00:00:00 EST 2016},
month = {Fri Mar 04 00:00:00 EST 2016}
}

Journal Article:

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Evidence of Ni2FeBO5 and m-ZrO2 precipitates in fuel rod deposits in AOA-affected high boiling duty PWR core
journal, February 2008


Magnetic interactions in the ludwigite Ni 2 FeO 2 BO 3
journal, July 1998

  • Fernandes, J. C.; Guimarães, R. B.; Continentino, M. A.
  • Physical Review B, Vol. 58, Issue 1
  • DOI: 10.1103/PhysRevB.58.287

A model of chemistry and thermal hydraulics in PWR fuel crud deposits
journal, July 2006


Analyses of crud deposits on fuel rods in PWRs using Mössbauer spectroscopy
journal, July 2010


Modelling heat transfer and dissolved species concentrations within PWR crud
journal, January 2011


Pressurized water reactor fuel crud and corrosion modeling
journal, August 2011


Projector augmented-wave method
journal, December 1994


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

The Ionization Constant of Water over Wide Ranges of Temperature and Density
journal, March 2006

  • Bandura, Andrei V.; Lvov, Serguei N.
  • Journal of Physical and Chemical Reference Data, Vol. 35, Issue 1
  • DOI: 10.1063/1.1928231

Works referencing / citing this record:

Negative Surface Energies of Nickel Ferrite Nanoparticles under Hydrothermal Conditions
journal, October 2019