Final published version
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Hydrogen accommodation in Zr second phase particles
T2 - Implications for H pick-up and hydriding of Zircaloy-2 and Zircaloy-4
AU - Burr, P. A.
AU - Murphy, S. T.
AU - Lumley, S. C.
AU - Wenman, M. R.
AU - Grimes, R. W.
PY - 2013/4
Y1 - 2013/4
N2 - Ab-initio computer simulations have been used to predict the energies associated with the accommodation of H atoms at interstitial sites in alpha,beta-Zr and Zr-M intermetallics formed with common alloying additions (M = Cr, Fe, Ni). Intermetallics that relate to the Zr-2(Ni,Fe) second phase particles (SPPs) found in Zircaloy-2 exhibit favourable solution enthalpies for H. The intermetallic phases that relate to the Zr(Cr,Fe)(2) SPPs, found predominantly in Zircaloy-4, do not offer favourable sites for interstitial H. It is proposed that Zr(Cr,Fe)(2) particles may act as bridges for the migration of H through the oxide layer, whilst the Zr-2(Ni,Fe)-type particles will trap the migrating H until these are dissolved or fully oxidised. (C) 2012 Elsevier Ltd. All rights reserved.
AB - Ab-initio computer simulations have been used to predict the energies associated with the accommodation of H atoms at interstitial sites in alpha,beta-Zr and Zr-M intermetallics formed with common alloying additions (M = Cr, Fe, Ni). Intermetallics that relate to the Zr-2(Ni,Fe) second phase particles (SPPs) found in Zircaloy-2 exhibit favourable solution enthalpies for H. The intermetallic phases that relate to the Zr(Cr,Fe)(2) SPPs, found predominantly in Zircaloy-4, do not offer favourable sites for interstitial H. It is proposed that Zr(Cr,Fe)(2) particles may act as bridges for the migration of H through the oxide layer, whilst the Zr-2(Ni,Fe)-type particles will trap the migrating H until these are dissolved or fully oxidised. (C) 2012 Elsevier Ltd. All rights reserved.
KW - Zirconium
KW - Intermetallics
KW - Hydrogen absorption
KW - TRANSMISSION ELECTRON-MICROSCOPY
KW - ZIRCONIUM ALLOYS
KW - CORROSION
KW - SOLUBILITY
KW - ABSORPTION
KW - MECHANISM
KW - SYSTEM
U2 - 10.1016/j.corsci.2012.11.036
DO - 10.1016/j.corsci.2012.11.036
M3 - Journal article
VL - 69
SP - 1
EP - 4
JO - Corrosion Science
JF - Corrosion Science
SN - 0010-938X
ER -