Browsing by Author "Wenman, MR"

Now showing 1 - 5 of 5
  • No Thumbnail Available
    Item
    From solid solution to cluster formation of Fe and Cr in α-Zr
    (Elsevier B.V., 2015-12-01) Burr, PA; Wenman, MR; Gault, B; Moody, MP; Ivermark, M; Rushton, MJD; Preuss, M; Edwards, L; Grimes, RW
    To understand the mechanisms by which the re-solution of Fe and Cr additions increase the corrosion rate of irradiated Zr alloys, the solubility and clustering of Fe and Cr in model binary Zr alloys was investigated using a combination of experimental and modelling techniques — atom probe tomography (APT), x-ray diffraction (XRD), thermoelectric power (TEP) and density functional theory (DFT). Cr occupies both interstitial and substitutional sites in the α-Zr lattice; Fe favours interstitial sites, and a low-symmetry site that was not previously modelled is found to be the most favourable for Fe. Lattice expansion as a function of Fe and Cr content in the α-Zr matrix deviates from Vegard's law and is strongly anisotropic for Fe additions, expanding the c-axis while contracting the a-axis. Matrix content of solutes cannot be reliably estimated from lattice parameter measurements, instead a combination of TEP and APT was employed. Defect clusters form at higher solution concentrations, which induce a smaller lattice strain compared to the dilute defects. In the presence of a Zr vacancy, all two-atom clusters are more soluble than individual point defects and as many as four Fe or three Cr atoms could be accommodated in a single Zr vacancy. The Zr vacancy is critical for the increased apparent solubility of defect clusters; the implications for irradiation induced microstructure changes in Zr alloys are discussed. © 2015 Elsevier B.V.
  • No Thumbnail Available
    Item
    Hydrogen accommodation in Zr second phase particles: implications for H pick-up and hydriding of zircaloy-2 and zircaloy-4
    (Elsevier, 2013-04-01) Burr, PA; Murphy, ST; Lumley, SC; Wenman, MR; Grimes, RW
    Ab-initio computer simulations have been used to predict the energies associated with the accommodation of H atoms at interstitial sites in α, β-Zr and Zr–M intermetallics formed with common alloying additions (M = Cr, Fe, Ni). Intermetallics that relate to the Zr2(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 Zr2(Ni,Fe)-type particles will trap the migrating H until these are dissolved or fully oxidised. © 2012, Elsevier Ltd.
  • No Thumbnail Available
    Item
    Hydrogen solubility in zirconium intermetallic second phase particles
    (Elsevier, 2013-11-01) Burr, PA; Murphy, ST; Lumley, SC; Wenman, MR; Grimes, RW
    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 α-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 α-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, Zr2(Fe, Ni) and Zr(Nb, Fe)2 are also discussed. © 2013, Elsevier B.V.
  • No Thumbnail Available
    Item
    The stability of alloying additions in zirconium
    (Elsevier, 2013-06-01) Lumley, SC; Murphy, ST; Burr, PA; Grimes, RW; Chard-Tuckey, PR; Wenman, MR
    The interactions of Cr, Fe, Nb, Ni, Sn, V and Y with Zr are simulated using density functional theory. Thermodynamic stabilities of various different Zr based intermetallic compounds, including multiple Laves phase structures and solutions of alloying additions in both α and β -Zr were investigated. The thermodynamic driving forces in this system can be correlated with trends in atomic radii and the relative electronegativities of the different species. Formation energies of Fe, Ni and Sn based intermetallic compounds were found to be negative, and the Zr2FeZr2Fe and Zr2NiZr2Ni intermetallics were metastable. Most elements displayed negative energies of solution in β-Zr but positive energies in the α-phase, with the exception of Sn (which was negative for both) and Y (which was positive for both). Solutions formed from intermetallics showed a similar trend. © 2013, Elsevier B.V.
  • Thumbnail Image
    Item
    Thermal expansion and steam oxidation of uranium mononitride analysed via in situ neutron diffraction
    (Elsevier B. V., 2023-03) Liu, J; Gasparrini, C; White, JT; Johnson, KD; Lopes, DA; Peterson, VK; Studer, AJ; Griffiths, GJ; Lumpkin, GR; Wenman, MR; Burr, PA; Sooby, ES; Obbard, EG
    In situ neutron powder diffraction experiments are applied to physical, kinetic, and microstructural characterization of uranium mononitride as a promising light water reactor fuel material. The temperature-variable coefficient of thermal expansion and isotropic Debye Waller factors are obtained by sequential Rietveld refinement over 499–1873 K. Oxidation of a UN pellet (95.2% density) under flow of 11 mg/min D2O is observed to initiate above 623 K and the rate increases by a factor of approximately 10 from 673 to 773 K, with activation energy 50.6 ± 1.3 kJ/mol; uranium oxide is the only solid corrosion product. Crown Copyright © 2022 Published by Elsevier B.V.