First-principles investigation of boron incorporation into CRUD under Pressurized Water Reactor conditions
Abstract The accumulation of boron within the porous nickel ferrite ($ NiFe_{2} %$ O_{4} $, NFO) deposits on nuclear fuel rods is a major technological problem with important safety and economical implications. In this work, first-principles results are combined with experimental thermochemical data...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Rák, Zs. [verfasserIn] O’Brien, C. J. [verfasserIn] Brenner, D. W. [verfasserIn] |
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E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2014 |
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| Übergeordnetes Werk: |
Enthalten in: MRS online proceedings library - Warrendale, Pa. : MRS, 1998, 1709(2014), 1 vom: Dez., Seite 1-6 |
|---|---|
| Übergeordnetes Werk: |
volume:1709 ; year:2014 ; number:1 ; month:12 ; pages:1-6 |
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| DOI / URN: |
10.1557/opl.2014.748 |
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SPR042286972 |
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| 520 | |a Abstract The accumulation of boron within the porous nickel ferrite ($ NiFe_{2} %$ O_{4} $, 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 $ B_{2} %$ O_{3} $, $ Fe_{3} %$ BO_{5} $, and $ Ni_{3} %$ B_{2} %$ O_{6} $ 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. | ||
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10.1557/opl.2014.748 doi (DE-627)SPR042286972 (DE-599)SPRopl.2014.748-e (SPR)opl.2014.748-e DE-627 ger DE-627 rakwb eng 670 ASE Rák, Zs. verfasserin aut First-principles investigation of boron incorporation into CRUD under Pressurized Water Reactor conditions 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The accumulation of boron within the porous nickel ferrite ($ NiFe_{2} %$ O_{4} $, 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 $ B_{2} %$ O_{3} $, $ Fe_{3} %$ BO_{5} $, and $ Ni_{3} %$ B_{2} %$ O_{6} $ 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. O’Brien, C. J. verfasserin aut Brenner, D. W. verfasserin aut Enthalten in MRS online proceedings library Warrendale, Pa. : MRS, 1998 1709(2014), 1 vom: Dez., Seite 1-6 (DE-627)57782046X (DE-600)2451008-7 1946-4274 nnns volume:1709 year:2014 number:1 month:12 pages:1-6 https://dx.doi.org/10.1557/opl.2014.748 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_2005 AR 1709 2014 1 12 1-6 |
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10.1557/opl.2014.748 doi (DE-627)SPR042286972 (DE-599)SPRopl.2014.748-e (SPR)opl.2014.748-e DE-627 ger DE-627 rakwb eng 670 ASE Rák, Zs. verfasserin aut First-principles investigation of boron incorporation into CRUD under Pressurized Water Reactor conditions 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The accumulation of boron within the porous nickel ferrite ($ NiFe_{2} %$ O_{4} $, 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 $ B_{2} %$ O_{3} $, $ Fe_{3} %$ BO_{5} $, and $ Ni_{3} %$ B_{2} %$ O_{6} $ 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. O’Brien, C. J. verfasserin aut Brenner, D. W. verfasserin aut Enthalten in MRS online proceedings library Warrendale, Pa. : MRS, 1998 1709(2014), 1 vom: Dez., Seite 1-6 (DE-627)57782046X (DE-600)2451008-7 1946-4274 nnns volume:1709 year:2014 number:1 month:12 pages:1-6 https://dx.doi.org/10.1557/opl.2014.748 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_2005 AR 1709 2014 1 12 1-6 |
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10.1557/opl.2014.748 doi (DE-627)SPR042286972 (DE-599)SPRopl.2014.748-e (SPR)opl.2014.748-e DE-627 ger DE-627 rakwb eng 670 ASE Rák, Zs. verfasserin aut First-principles investigation of boron incorporation into CRUD under Pressurized Water Reactor conditions 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The accumulation of boron within the porous nickel ferrite ($ NiFe_{2} %$ O_{4} $, 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 $ B_{2} %$ O_{3} $, $ Fe_{3} %$ BO_{5} $, and $ Ni_{3} %$ B_{2} %$ O_{6} $ 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. O’Brien, C. J. verfasserin aut Brenner, D. W. verfasserin aut Enthalten in MRS online proceedings library Warrendale, Pa. : MRS, 1998 1709(2014), 1 vom: Dez., Seite 1-6 (DE-627)57782046X (DE-600)2451008-7 1946-4274 nnns volume:1709 year:2014 number:1 month:12 pages:1-6 https://dx.doi.org/10.1557/opl.2014.748 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_2005 AR 1709 2014 1 12 1-6 |
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10.1557/opl.2014.748 doi (DE-627)SPR042286972 (DE-599)SPRopl.2014.748-e (SPR)opl.2014.748-e DE-627 ger DE-627 rakwb eng 670 ASE Rák, Zs. verfasserin aut First-principles investigation of boron incorporation into CRUD under Pressurized Water Reactor conditions 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The accumulation of boron within the porous nickel ferrite ($ NiFe_{2} %$ O_{4} $, 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 $ B_{2} %$ O_{3} $, $ Fe_{3} %$ BO_{5} $, and $ Ni_{3} %$ B_{2} %$ O_{6} $ 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. O’Brien, C. J. verfasserin aut Brenner, D. W. verfasserin aut Enthalten in MRS online proceedings library Warrendale, Pa. : MRS, 1998 1709(2014), 1 vom: Dez., Seite 1-6 (DE-627)57782046X (DE-600)2451008-7 1946-4274 nnns volume:1709 year:2014 number:1 month:12 pages:1-6 https://dx.doi.org/10.1557/opl.2014.748 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_2005 AR 1709 2014 1 12 1-6 |
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Abstract The accumulation of boron within the porous nickel ferrite ($ NiFe_{2} %$ O_{4} $, 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 $ B_{2} %$ O_{3} $, $ Fe_{3} %$ BO_{5} $, and $ Ni_{3} %$ B_{2} %$ O_{6} $ 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. |
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Abstract The accumulation of boron within the porous nickel ferrite ($ NiFe_{2} %$ O_{4} $, 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 $ B_{2} %$ O_{3} $, $ Fe_{3} %$ BO_{5} $, and $ Ni_{3} %$ B_{2} %$ O_{6} $ 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. |
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Abstract The accumulation of boron within the porous nickel ferrite ($ NiFe_{2} %$ O_{4} $, 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 $ B_{2} %$ O_{3} $, $ Fe_{3} %$ BO_{5} $, and $ Ni_{3} %$ B_{2} %$ O_{6} $ 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. |
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<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">SPR042286972</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20220112054001.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">201206s2014 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1557/opl.2014.748</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR042286972</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)SPRopl.2014.748-e</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)opl.2014.748-e</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">670</subfield><subfield code="q">ASE</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Rák, Zs.</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">First-principles investigation of boron incorporation into CRUD under Pressurized Water Reactor conditions</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2014</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Abstract The accumulation of boron within the porous nickel ferrite ($ NiFe_{2} %$ O_{4} $, 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 $ B_{2} %$ O_{3} $, $ Fe_{3} %$ BO_{5} $, and $ Ni_{3} %$ B_{2} %$ O_{6} $ 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.</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">O’Brien, C. J.</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Brenner, D. 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