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Hydrogen solubility in zirconium intermetallic second phase particles

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Hydrogen solubility in zirconium intermetallic second phase particles. / Burr, P. A.; Murphy, S. T.; Lumley, S. C. et al.
In: Journal of Nuclear Materials, Vol. 443, No. 1-3, 11.2013, p. 502-506.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Burr, PA, Murphy, ST, Lumley, SC, Wenman, MR & Grimes, RW 2013, 'Hydrogen solubility in zirconium intermetallic second phase particles', Journal of Nuclear Materials, vol. 443, no. 1-3, pp. 502-506. https://doi.org/10.1016/j.jnucmat.2013.07.060

APA

Burr, P. A., Murphy, S. T., Lumley, S. C., Wenman, M. R., & Grimes, R. W. (2013). Hydrogen solubility in zirconium intermetallic second phase particles. Journal of Nuclear Materials, 443(1-3), 502-506. https://doi.org/10.1016/j.jnucmat.2013.07.060

Vancouver

Burr PA, Murphy ST, Lumley SC, Wenman MR, Grimes RW. Hydrogen solubility in zirconium intermetallic second phase particles. Journal of Nuclear Materials. 2013 Nov;443(1-3):502-506. doi: 10.1016/j.jnucmat.2013.07.060

Author

Burr, P. A. ; Murphy, S. T. ; Lumley, S. C. et al. / Hydrogen solubility in zirconium intermetallic second phase particles. In: Journal of Nuclear Materials. 2013 ; Vol. 443, No. 1-3. pp. 502-506.

Bibtex

@article{3cfe2580ee384038971796c2de2a4fc4,
title = "Hydrogen solubility in zirconium intermetallic second phase particles",
abstract = "The enthalpies of solution of H in Zr binary intermetallic compounds formed with Cu, Cr, Fe, Mo, Ni, Nb, Sn and V were calculated by means of density functional theory simulations and compared to that of H in alpha-Zr. It is predicted that all Zr-rich phases (formed with Cu, Fe, Ni and Sn), and those phases formed with Nb and V. offer lower energy, more stable sites for H than alpha-Zr. Conversely, Mo and Cr containing phases do not provide preferential solution sites for H. In all cases the most stable site for H are those that offer the highest coordination fraction of Zr atoms. Often these are four Zr tetrahedra but not always. Implications with respect to H-trapping properties of commonly observed ternary phases such as Zr(Cr,Fe)(2). Zr-2(Fe,Ni) and Zr(Nb,Fe)(2) are also discussed. (C) 2013 Elsevier B.V. All rights reserved.",
keywords = "TRANSMISSION ELECTRON-MICROSCOPY, ZIRCALOY-4 ALLOYS, LAVES PHASE, ZR, SYSTEM, STABILITY, IRRADIATION, CORROSION, NI, MICROSTRUCTURE",
author = "Burr, {P. A.} and Murphy, {S. T.} and Lumley, {S. C.} and Wenman, {M. R.} and Grimes, {R. W.}",
year = "2013",
month = nov,
doi = "10.1016/j.jnucmat.2013.07.060",
language = "English",
volume = "443",
pages = "502--506",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier Science B.V.",
number = "1-3",

}

RIS

TY - JOUR

T1 - Hydrogen solubility in zirconium intermetallic second phase particles

AU - Burr, P. A.

AU - Murphy, S. T.

AU - Lumley, S. C.

AU - Wenman, M. R.

AU - Grimes, R. W.

PY - 2013/11

Y1 - 2013/11

N2 - The enthalpies of solution of H in Zr binary intermetallic compounds formed with Cu, Cr, Fe, Mo, Ni, Nb, Sn and V were calculated by means of density functional theory simulations and compared to that of H in alpha-Zr. It is predicted that all Zr-rich phases (formed with Cu, Fe, Ni and Sn), and those phases formed with Nb and V. offer lower energy, more stable sites for H than alpha-Zr. Conversely, Mo and Cr containing phases do not provide preferential solution sites for H. In all cases the most stable site for H are those that offer the highest coordination fraction of Zr atoms. Often these are four Zr tetrahedra but not always. Implications with respect to H-trapping properties of commonly observed ternary phases such as Zr(Cr,Fe)(2). Zr-2(Fe,Ni) and Zr(Nb,Fe)(2) are also discussed. (C) 2013 Elsevier B.V. All rights reserved.

AB - The enthalpies of solution of H in Zr binary intermetallic compounds formed with Cu, Cr, Fe, Mo, Ni, Nb, Sn and V were calculated by means of density functional theory simulations and compared to that of H in alpha-Zr. It is predicted that all Zr-rich phases (formed with Cu, Fe, Ni and Sn), and those phases formed with Nb and V. offer lower energy, more stable sites for H than alpha-Zr. Conversely, Mo and Cr containing phases do not provide preferential solution sites for H. In all cases the most stable site for H are those that offer the highest coordination fraction of Zr atoms. Often these are four Zr tetrahedra but not always. Implications with respect to H-trapping properties of commonly observed ternary phases such as Zr(Cr,Fe)(2). Zr-2(Fe,Ni) and Zr(Nb,Fe)(2) are also discussed. (C) 2013 Elsevier B.V. All rights reserved.

KW - TRANSMISSION ELECTRON-MICROSCOPY

KW - ZIRCALOY-4 ALLOYS

KW - LAVES PHASE

KW - ZR

KW - SYSTEM

KW - STABILITY

KW - IRRADIATION

KW - CORROSION

KW - NI

KW - MICROSTRUCTURE

U2 - 10.1016/j.jnucmat.2013.07.060

DO - 10.1016/j.jnucmat.2013.07.060

M3 - Journal article

VL - 443

SP - 502

EP - 506

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

IS - 1-3

ER -