Final published version
Research output: Contribution to Journal/Magazine › Journal article › peer-review
| <mark>Journal publication date</mark> | 04/2013 |
|---|---|
| <mark>Journal</mark> | Corrosion Science |
| Volume | 69 |
| Number of pages | 4 |
| Pages (from-to) | 1-4 |
| Publication Status | Published |
| <mark>Original language</mark> | English |
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.