Theoretical assessment of bonaccordite formation in pressurized water reactors

Zs Rak; C. J. O'Brien; D. Shin; A. D. Andersson; C. R. Stanek; D. W. Brenner

doi:10.1016/j.jnucmat.2016.02.016

Theoretical assessment of bonaccordite formation in pressurized water reactors

Zs Rak
, C. J. O'Brien
, D. Shin
, A. D. Andersson
, C. R. Stanek
, D. W. Brenner

Multiscale Modeling & Materials by Desig

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

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.

Original language	English
Pages (from-to)	62-64
Number of pages	3
Journal	Journal of Nuclear Materials
Volume	474
DOIs	https://doi.org/10.1016/j.jnucmat.2016.02.016
State	Published - Jun 1 2016

Funding

This research was supported by the Consortium for Advanced Simulation of Light Water Reactors ( http://www.casl.gov/ ), an Energy Innovation Hub ( http://www.energy.gov/hubs ) for Modeling and Simulation of Nuclear Reactors under U.S. Department of Energy Contract No. DE-AC05-00OR22725 .

Access to Document

10.1016/j.jnucmat.2016.02.016

Cite this

@article{cb2f0476780e49e99ecac56cf81ae793,

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.",

author = "Zs Rak and O'Brien, \{C. J.\} and D. Shin and Andersson, \{A. D.\} and Stanek, \{C. R.\} and Brenner, \{D. W.\}",

year = "2016",

month = jun,

day = "1",

doi = "10.1016/j.jnucmat.2016.02.016",

language = "English",

volume = "474",

pages = "62--64",

journal = "Journal of Nuclear Materials",

issn = "0022-3115",

publisher = "Elsevier",

}

TY - JOUR

T1 - Theoretical assessment of bonaccordite formation in pressurized water reactors

AU - Rak, Zs

AU - O'Brien, C. J.

AU - Shin, D.

AU - Andersson, A. D.

AU - Stanek, C. R.

AU - Brenner, D. W.

PY - 2016/6/1

Y1 - 2016/6/1

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/84959433290

U2 - 10.1016/j.jnucmat.2016.02.016

DO - 10.1016/j.jnucmat.2016.02.016

M3 - Article

AN - SCOPUS:84959433290

SN - 0022-3115

VL - 474

SP - 62

EP - 64

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

ER -

Theoretical assessment of bonaccordite formation in pressurized water reactors

Abstract

Funding

Access to Document

Other files and links

Fingerprint

Cite this