73 results found
Reali L, Balint DS, Sutton A, et al., 2021, Plastic relaxation and solute segregation to β-Nb second phase particles in Zr-Nb alloys: a discrete dislocation plasticity study, Journal of the Mechanics and Physics of Solids, Vol: 156, ISSN: 0022-5096
There is clear evidence in the literature that iron segregates to the interface of second phase particles (SPPs) in unirradiated Zr-Nb alloys, and that it does not do so in the presence of radiation damage. In this work, a discrete dislocation plasticity model is developed that takes into account the long-range stress field of the SPP interface. A simple analytical model is also outlined, providing an upper bound for estimating the amount of interstitial segregation. The model provides a possible mechanism to explain both the iron segregation to coherent SPPs and its subsequent loss after irradiation. Qualitatively, the model proved to be insensitive to variations of all geometrical and computational parameters, allowing for general conclusions to be drawn. The model suggests that the segregation originates from a tensile field of order 1 GPa induced by the dislocations generated during the plastic relaxation around the SPP. This leads to the six-fold increase in the iron concentration observed in experiments. In the model, the loss of SPP/matrix coherency after irradiation causes the dislocations to drift away from the interface, and the iron concentration is homogenised accordingly. The hydrogen concentration was also predicted and found to be about 50% higher than in the bulk zirconium matrix at room temperature. The computational framework is built to be fast, making possible a statistical analysis on over five hundred simulations for improved reliability of the predictions.Keywords: Discrete dislocation plasticity; Zr-Nb alloys; second phase particles; interfacial segregation.
Dong P, Vecchiato F, Yang Z, et al., 2021, The effect of build direction and heat treatment on atmospheric stress corrosion cracking of laser powder bed fusion 316L austenitic stainless steel, ADDITIVE MANUFACTURING, Vol: 40, ISSN: 2214-8604
Patel M, Reali L, Sutton AP, et al., 2021, A fast efficient multi-scale approach to modelling the development of hydride microstructures in zirconium alloys, COMPUTATIONAL MATERIALS SCIENCE, Vol: 190, ISSN: 0927-0256
Yang M, King DJM, Postugar I, et al., 2021, Precipitation behavior in G-phase strengthened ferritic stainless steels, ACTA MATERIALIA, Vol: 205, ISSN: 1359-6454
Reali L, Wenman MR, Sutton AP, et al., 2021, Plasticity of zirconium hydrides: a coupled edge and screw discrete dislocation model, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, Vol: 147, ISSN: 0022-5096
Vecchiato FL, de Winton H, Hooper PA, et al., 2020, Melt pool microstructure and morphology from single exposures in laser powder bed fusion of 316L stainless steel, Additive Manufacturing, Vol: 36, Pages: 101401-101401, ISSN: 2214-8604
Fallah AS, Giannakeas IN, Mella R, et al., 2020, On the computational derivation of bond-based peridynamic stress tensor, Journal of Peridynamics and Nonlocal Modeling, Vol: 2, Pages: 352-378, ISSN: 2522-896X
The concept of ‘contact stress’, as introduced by Cauchy, is a special case of a nonlocal stress tensor. In this work, the nonlocal stress tensor is derived through implementation of the bond-based formulation of peridynamics that uses an idealised model of interaction between points as bonds. The method is sufficiently general and can be implemented to study stress states in problems containing stress concentration, singularity, or discontinuities. Two case studies are presented, to study stress concentration around a circular hole in a square plate and conventionally singular stress fields in the vicinity of a sharp crack tip. The peridynamic stress tensor is compared with finite element approximations and available analytical solutions. It is shown that peridynamics is capable of capturing both shear and direct stresses and the results obtained correlate well with those obtained using analytical solutions and finite element approximations. A built-in MATLAB code is developed and used to construct a 2D peridynamic grid and subsequently approximate the solution of the peridynamic equation of motion. The stress tensor is then obtained using the tensorial product of bond force projections for bonds that geometrically pass through the point. To evaluate the accuracy of the predicted stresses near a crack tip, the J-integral value is computed using both a direct contour approximation and the equivalent domain integral method. In the formulation of the contour approximation, bond forces are used directly while the proposed peridynamic stress tensor is used for the domain method. The J-integral values computed are compared with those obtained by the commercial finite element package Abaqus 2018. The comparison provides an indication on the accurate prediction of the state of stress near the crack tip.
Whiting TM, King DJM, Wenman MR, 2020, On the formation and structure of Mn-Ni-Si Γ2 precipitates in steels, Journal of Nuclear Materials, Vol: 542, Pages: 1-7, ISSN: 0022-3115
The Γ2-phase is postulated to form from solute clusters in neutron irradiated low-alloy steels. Density functional theory calculations were used to identify the ground state Γ2 structures with variation in Si and Ni contents. It was found that favourability of the Γ2-phase was proportional to Si content, however Si-Si first nearest neighbours reduced favourability. The substitutional enthalpies of Al, Cr, Cu, Fe, Ge, Hf, Mo, Nb, P, Ta, Ti, V, Zr, and vacancies into the ground state Γ2-phase structure from a ferrite matrix were calculated. It was found that Zr, Hf, Nb, Cu, Ti and Ta favourably substitute onto the Mn sites, Cu and P onto the Si sites and Cu onto the Ni sites and vacancies will substitute favourably onto all atomic sites. Finally, it is shown that, for ≤20 at% Fe concentrations, the Γ2-phase becomes more favourable than the bcc structure therefore it is plausible that the Γ2-phase could be thermodynamically stabilised provided these conditions are met.
Fogarty R, Smutna J, Wenman M, et al., 2020, Beyond two-center tight binding: Models for Mg and Zr, Physical Review Materials, Vol: 4, ISSN: 2475-9953
We describe a systematic approach to building ab initio tight-binding models and apply this to hexagonal metals Mg and Zr. Our models contain three approximations to plane-wave density functional theory (DFT): (i) we use a small basis set, (ii) we approximate self-consistency, and (iii) we approximate many-center exchange and correlation effects. We test a range of approximations for many-center exchange-correlation and self-consistency to gauge the accuracy of each in isolation. This systematic approach also allows us to combine multiple approximations in the optimal manner for our final tight-binding models. Furthermore, the breakdown of errors into those from individual approximations is expected to be a useful guide for which approximations to include in other tight-binding models. We attempt to correct any remaining errors in our models by fitting a pair potential. Our final tight-binding model for Mg shows excellent agreement with plane-wave results for a wide range of properties (e.g., errors below 10% for self-interstitial formation energies and below 3% for equilibrium volumes) and is expected to be highly transferable due to the minimal amount of fitting. Calculations with our Zr model also show good agreement with plane-wave results (e.g., errors below 2% for equilibrium volumes) except for properties where self-consistency is important, such as self-interstitial formation energies. However, for these properties we are able to generate a tight-binding model which shows excellent agreement with non-self-consistent DFT with a small basis set (i.e., many-center effects are captured accurately by our approximations). As we understand the source of remaining errors in our Zr model we are able to outline the methods required to build upon it to describe the remaining properties with greater accuracy.
Haynes TA, Shepherd D, Wenman MR, 2020, Preliminary modelling of crack nucleation and propagation in SiC/SiC accident-tolerant fuel during routine operational transients using peridynamics, Journal of Nuclear Materials, Vol: 540, Pages: 152369-152369, ISSN: 0022-3115
Than YR, Wenman MR, Grimes RW, 2020, Cu and Sb in tetragonal ZrO2 on fuel cladding, Journal of Applied Physics, Vol: 128, Pages: 135101-135101, ISSN: 0021-8979
Atomic scale simulations were used to predict defect formation in tetragonal ZrO2 doped with Cu and Sb. Both dopants form strong associations with oxygen vacancies impeding oxygen progression through the oxide. Sb suppresses the free oxygen vacancy population though Cu increases the concentration. Thus, while the addition of Sb is predicted to be beneficial against corrosion, Cu will show a more complex behavior. Previous simulations showed that Ni0 promotes molecular hydrogen dissociation. Neither Cu nor Sb exhibit this behavior despite Cu+ having the same electronic configuration as Ni0. Both Cu and Sb show a favorable response to applied local space charges.
Dong P, Scatigno GG, Wenman MR, 2020, Effect of Salt Composition and Microstructure on Stress Corrosion Cracking of 316L Austenitic Stainless Steel for Dry Storage Canisters, Journal of Nuclear Materials, Pages: 152572-152572, ISSN: 0022-3115
Harrison RW, Gasparrini C, Worth RN, et al., 2020, On the oxidation mechanism of U3Si2 accident tolerant nuclear fuel, CORROSION SCIENCE, Vol: 174, ISSN: 0010-938X
Pavlov T, lestak, Wenman M, et al., 2020, Examining the thermal properties of unirradiated nuclear grade graphite between 750 and 2500 K, Journal of Nuclear Materials, Vol: 538, Pages: 1-11, ISSN: 0022-3115
This study presents the first high temperature measurements (between 750 K and 2500 K) of thermal conductivity, thermal diffusivity, specific heat and spectral emissivity of virgin graphite samples (type IM1-24) from advanced gas-cooled reactor (AGR) fuel assembly bricks. Scanning electron microscope (SEM) and X-ray computed tomography (XRT) techniques were used to verify the presence of Gilsocarbon filler particles (a characteristic microstructural feature of IM1-24 graphite). All thermal properties were investigated in two orthogonal directions, which showed the effective macroscopic thermal conductivity to be the same (to within experimental error). This can be linked to the morphology of the filler particles that consist of concentrically aligned graphitic platelets. The resulting spherical symmetry allows for heat to flow in the same manner in both macroscopic directions. The current thermal conductivity results were compared to other isotropic grade graphite materials. The significant discrepancies between the thermal conductivities of the individual grades are likely the result of different manufacturing processes yielding variations in the microstructure of the final product. Differences were identified in the filler particle size and structure, and possibly the degree of graphitization compared to other reported nuclear graphites.
Williams RJ, Vecchiato F, Kelleher J, et al., 2020, Effects of heat treatment on residual stresses in the laser powder bed fusion of 316L stainless steel: Finite element predictions and neutron diffraction measurements, Journal of Manufacturing Processes, Vol: 57, Pages: 641-653, ISSN: 1526-6125
Heat treatments are used in laser powder bed fusion (LPBF) to reduce residual stress and improve service life. In order to qualify components for service, the degree of stress relaxation under heat treatment must be known. In this work, the effect of heat treatment on residual stress (RS) in LPBF 316L stainless steel was studied. Finite element (FE) models were developed to predict the RS distribution in specimens in the as-built state and subjected to heat treatment. The models simulated the thermo-mechanical LPBF build process, sample removal from the build plate and creep stress relaxation effects from a 2 h heat treatment at 700 C. The predictions were validated by neutron diffraction measurements in as-built and heat treated samples, in both build orientations. Large tensile RS of around 450 MPa were predicted at the vertical sample's outer gauge surfaces, balanced by high compressive stresses of similar magnitude at the centre. The residual stresses in the horizontal sample were significantly lower, by around 40%. The influence of sample removal from the base plate on the RS distribution was found to be strongly dependent on the sample orientation and geometry. The heat treatment preserved the unique microstructure of the LPBF process and reduced the peak RS by around 10% in the vertical sample and 40% in the horizontal sample. The FE model predictions were found in good agreement with the experimental measurements, thus providing an effective tool for RS predictions in LPBF components and proving the effectiveness of the heat treatment on RS relaxation.
Gasparrini C, Xu A, Short K, et al., 2020, Micromechanical testing of unirradiated and helium ion irradiated SA508 reactor pressure vessel steels: Nanoindentation vs in-situ microtensile testing, Materials Science and Engineering: A, ISSN: 0921-5093
In this paper, microtensile testing is demonstrated to be a viable technique for measuring irradiation hardening and reduction of ductility of ion irradiated hot isostatic pressed SA508 ferritic/bainitic steel. Ion irradiation with He2+ was used as a surrogate for neutron irradiation to reach a damage level of 0.6 dpa (Kinchin-Pease). The mechanical properties of four unirradiated microtensile steel specimens were measured and compared to the bulk properties: when averaged the 0.2% proof stress was 501.6 ± 56.0 MPa, in good agreement with the macrotensile 0.2% proof stress of 456.2 ± 1.7 MPa. On the basis of the agreement between microtensile and standard tensile 0.2% proof stress in the unirradiated material, it was possible to directly measure irradiation induced hardening from ion irradiation performed with He2+ ions to a dose of 0.6 dpa. Microtensile testing of the ion irradiated steel revealed an increase in 0.2% proof stress of approximately 730 MPa. The irradiation hardening measured by nanoindentation was 3.22 ± 0.29 GPa. Irradiation hardening was higher than that previously observed in neutron irradiated low alloy steels exposed to similar doses at low temperatures (<100 °C). The reason for the higher hardening was related to the presence of fine helium bubbles implanted in the irradiated layer that, alone, was calculated to produce a 707 ± 99 MPa increase in yield stress.
Jones LD, Vandeperre LJ, Haynes TA, et al., 2020, Theory and application of Weibull distributions to 1D peridynamics for brittle solids, Computer Methods in Applied Mechanics and Engineering, Vol: 363, Pages: 1-11, ISSN: 0045-7825
Peridynamics is a continuum mechanics modelling method, which is emerging as a solution for – in particular – the modelling of brittle fracture. The inherent variability of brittle fracture is captured well by the Weibull distribution, which describes the probability of fracture of a given material at a given stress. Recreating a Weibull distribution in peridynamics involves adjusting for the fact that the body is made up of a large number of bonds, and the distribution of strengths associated with these bonds must be different to the distribution of strengths associated with the peridynamic body. In the local case, where the horizon ratio, m=1 is used, Weibull’s original simple size scaling gives exact results, but the overlapping nature of non-local bonds that occurs in higher m cases, typically used in the peridynamics literature (such as m=3), causes a significant distortion of Weibull distributions. The cause of these distortions is spurious toughening and partial component failures as a result of the reduced localisation associated with larger horizon ratios. In order to remove these distortions, appropriate size scaling is used for the bonds, and a methodology that is capable of reflecting the heterogeneity of the material in the model, is proposed. The methodology described means Weibull parameters measured at specimen or component level can be reproduced for higher values of m.
Smutna J, Fogarty RM, Wenman MR, et al., 2020, Systematic development of ab initio tight-binding models for hexagonal metals, Physical Review Materials, Vol: 4, Pages: 043801-1-043801-18, ISSN: 2475-9953
A systematic method for building an extensible tight-binding model from ab initio calculations has been developed and tested on two hexagonal metals: Zr and Mg. The errors introduced at each level of approximation are discussed and quantified. For bulk materials, using a limited basis set of spd orbitals is shown to be sufficient to reproduce with high accuracy bulk energy versus volume curves for fcc, bcc, and hcp lattice structures, as well as the electronic density of states. However, the two-center approximation introduces errors of several tenths of eV in the pair potential, crystal-field terms, and hopping integrals. Environmentally dependent corrections to the former two have been implemented, significantly improving the accuracy. Two-center hopping integrals were corrected by taking many-center hopping integrals for a set of structures of interest, rotating them into the bond reference frame, and then fitting a smooth function through these values. Finally, a pair potential was fitted to correct remaining errors. However, this procedure is not sufficient to ensure transferability of the model, especially when point defects are introduced. In particular, it is shown to be problematic when interstitial elements are added to the model, as demonstrated in the case of octahedral self-interstitial atoms.
Than YR, Grimes RW, Bell BDC, et al., 2020, Understanding the role of Fe, Cr and Ni in Zircaloy-2 with special focus on the role of Ni on hydrogen pickup, Journal of Nuclear Materials, Vol: 530, Pages: 1-7, ISSN: 0022-3115
Ni as an alloying addition in Zircaloy leads to an increase in hydrogen pick-up fraction. Atomic scale simulations of tetragonal ZrO2, based on density functional theory, are used to identify a possible mechanism for this observation. First, defect formation energies associated with Ni but also Fe and Cr are used to predict relative defect cluster and defect charge concentrations using Brouwer diagrams. At low oxygen partial pressures (), expected in the vicinity of the oxide metal interface, a cluster consisting of an oxygen vacancy adjacent to a charge neutral Ni0 atom is identified as the most populous cluster. Further simulations show that a hydrogen molecule will dissociate in the vicinity of this cluster. No other cluster is both sufficiently populous and acts in this way. This differentiates Ni from the other alloying elements.
Density functional theory (DFT) calculations were used to model G-phase precipitates of formula X6M16Si7 where X is Cr, Hf, Mn, Mo, Nb, Ta, Ti, V, W and Zr and M is either Fe or Ni. It was found that the occupancy of the d-orbital is correlated to the formation enthalpies of each structure. Past thermal expansion coefficient data was used to predict the lattice misfit between each G-phase and body centred cubic (BCC) Fe. All except Hf and Zr containing G-phases were predicted to have zero misfit between 581−843 K. Of the Ni containing G-phases, Mn6Ni16Si7 was predicted to have the most similar elastic properties to BCC Fe. DFT calculations of the substitution energies of Al, Cr Cu, Fe, Ge, Hf, Mo, Nb, P, Ta, Ti, V, Zr, and vacancies onto the Mn6Ni16Si7 G-phase from BCC Fe were performed. It was predicted that Cu, P and vacancies favour G-phase substitution. Suppression of the G-phase is predicted when Si content is reduced by half, at which point the BCC phase is favoured. It is hypothesised that including Zr to form a (Mn,Zr)6Ni16Si7 precipitate will allow for higher ageing temperature and expediate nucleation in an Fe alloy. Thermocalc was used to predict that a mixture of FebalCr9Ni4Si2(Mn0.6Zr0.4)1.2 (at.%) will produce a G-phase strengthened Fe alloy with potential for a good balance of strength, ductility and oxidation/corrosion resistance at room temperature. This alloy composition was experimentally determined to precipitate the G-phase in ≤24 h with cube-on-cube orientation to the BCC Fe matrix.
Jones LD, Vandeperre LJ, Haynes TA, et al., 2020, Modelling of Weibull Distributions in Brittle Solids Using 2-Dimensional Peridynamics, 1st European-Structural-Integrity-Society (ESIS) Virtual European Conference on Fracture (ECF), Publisher: ELSEVIER, Pages: 1856-1874, ISSN: 2452-3216
Reali L, El Chamaa S, Balint DS, et al., 2020, Deformation and fracture of zirconium hydrides during the plastic straining of Zr-4, MRS ADVANCES, Vol: 5, Pages: 559-567, ISSN: 2059-8521
Scatigno GG, Dong P, Ryan MP, et al., 2019, The effect of salt loading on chloride-induced stress corrosion cracking of 304L austenitic stainless steel under atmospheric conditions, Materialia, Vol: 8, Pages: 1-11, ISSN: 2589-1529
The effect of salt loading on chloride-induced stress corrosion cracking in 304 L was studied at atmospheric pressure. Stress relieved samples were uniaxially pre-strained to 5% and were loaded with nine levels of MgCl2, investigating Cl− deposition levels from 1.7 × 10−4 to 3.1 x 10−2 g cm−2. Samples were subject to 60 MPa stress, 90 °C at 70% relative humidity, for 480 h. A direct correlation between chloride deposition and the density of cracking and corrosion was observed between 5.7 × 10−4 and 1.96 × 10−2 g cm−2. Crack propagation rates were constant between salt loadings of 5.7 × 10−4 and 2.4 × 10−2 g cm−2 at 1–2 µm h−1.
Whiting T, Burr PA, King D, et al., 2019, Understanding the importance of the energetics of Mn, Ni, Cu, Si and vacancy triplet clusters in bcc Fe, Journal of Applied Physics, Vol: 126, ISSN: 0021-8979
Numerous experimental studies have found the presence of (Cu)-Ni-Mn-Si clusters in neutron irradiated reactor pressure vessel steels, prompting concerns that these clusters could lead to larger than expected increases in hardening, especially at high fluences late in life. The mechanics governing clustering for the Fe-Mn-Ni-Si system are not well-known; state-of-the-art methods use kinetic Monte Carlo (KMC) parameterised by density functional theory (DFT) and thermodynamic data to model the time evolution of clusters. However, DFT based KMC studies have so far been limited to only pairwise interactions due to lack of DFT data. Here we explicitly calculate the binding energy of triplet clusters of Mn, Ni, Cu, Si and vacancies in bcc Fe using DFT to show that the presence of vacancies, Si, or Cu stabilises cluster formation, as clusters containing exclusively Mn and/or Ni are not energetically stable in the absence of interstitials. We further identify which clusters may be reasonably approximated as a sum of pairwise interactions, and which instead require an explicit treatment of the three-body interaction, showing that the three-body term can account for as much as 0.3 eV, especially for clusters containing vacancies.
Weekes H, Dye D, Proctor JE, et al., 2019, The effect of pressure on hydrogen solubility in Zircaloy-4, Journal of Nuclear Materials, Vol: 524, Pages: 256-262, ISSN: 0022-3115
The effect of pressure on the room temperature solubility of hydrogen inZircaloy-4 was examined using synchrotron X-ray diffraction on small groundflake samples in a diamond anvil cell at pressures up to 20.9 GPa. Differentcombinations of hydrogen level/state in the sample and of pressure transmittingmedium were examined; in all three cases examined, it could be concluded thatpressure resulted in the dissolution of d hydrides and that interstitialhydrogen retards the formation of w Zr. A pressure of around 9 GPa was requiredto halve the hydride fraction. These results imply that the effect of pressureis thermodynamically analogous to that of increasing temperature, but that theeffect is small. The results are consistent with the volume per Zr atom of thea, d and w phases, with the bulk moduli of a and d, and with previousmeasurements of the hydrogen site molar volumes in the a and d phases. Theresults are interpreted in terms of their implication for our understanding ofthe driving forces for hydride precipitation at crack tips, which are in aregion of hydrostatic tensile stress on the order of 1.5 GPa.
Oxidation of UC was studied from 873 to 1173 K in air and in 10 Pa oxygen using a High Temperature Environmental SEM (HT-ESEM). Conversion to U 3 O 8 improved when using 873 K as the oxide product was a fine powder. At higher temperatures (973 K to 1173 K) oxidation slowed due to a densification process with formation of coarse fragments. The oxide fragmentation at 973 K and 1073 K and oxide pulverisation at 873 K were observed in situ in a HT-ESEM. Cracking induced fragmentation and pulverisation was linked to stresses generated from the volumetric transformation from UC to U 3 O 8 .
King DJM, Wenman MR, 2019, Comment on "The two-step nucleation of G-phase in ferrite", the authors: Y. Matsukawa et al. Acta Mater 2016; 116:104-133, Scripta Materialia, Vol: 163, Pages: 163-165, ISSN: 1359-6462
Recently, Matsukawa et al.  published a paper investigating the nucleation and growth of Mn6Ni16Si7 G-phase precipitates in duplex stainless steel using experimental and theoretical techniques. The G-phase cubic unit cells simulated by the authors for the theoretical analysis are non-physical, with lattice parameters of ≤0.550 nm, leading to a partially erroneous conclusion regarding the structure of the observed precipitates. In this comment we use density functional theory results from our previous study of the G-phase  to offer an alternative explanation to the experimental observations made by Matsukawa et al., viz, the Mn-Ni-Si precipitate is in an intermediate P1 structure, resulting from an energy minimum, in the transformation from BCC packing to G-phase.
Haynes TA, Podgurschi V, Wenman MR, 2019, The impact of azimuthally asymmetric carbon deposition upon pellet-clad mechanical interaction in advanced gas reactor fuel, JOURNAL OF NUCLEAR MATERIALS, Vol: 513, Pages: 62-70, ISSN: 0022-3115
Kenich A, Wenman MR, Grimes RW, 2018, Iodine defect energies and equilibria in ZrO2, JOURNAL OF NUCLEAR MATERIALS, Vol: 511, Pages: 390-395, ISSN: 0022-3115
Than YR, Wenman MR, Bell BDC, et al., 2018, Modelling and experimental analysis of the effect of solute iron in thermally grown Zircaloy-4 oxides, Journal of Nuclear Materials, Vol: 509, Pages: 114-123, ISSN: 0022-3115
Simulations based on density functional theory (DFT) were used to investigate the behaviour of substitutional iron in both tetragonal and monoclinic ZrO2. Brouwer diagrams of predicted defect concentrations, as a function of oxygen partial pressure, suggest that iron behaves as a p-type dopant in monoclinic ZrO2 while it binds strongly to oxygen vacancies in tetragonal ZrO2. Analysis of defect relaxation volumes suggest that these results should hold true in thermally grown oxides on zirconium, which is under compressive stresses. X-ray absorption near edge structure (XANES) measurements, performed to determine the oxidation state of iron in Zircaloy-4 oxide samples, revealed that 3 + is the favourable oxidation state but with between a third and half of the iron, still in the metallic Fe0 state. The DFT calculations on bulk zirconia agree with the preferred oxidation state of iron if it is a substitutional species but do not predict the presence of metallic iron in the oxide. The implications of these results with respect to the corrosion and hydrogen pick-up of zirconium cladding are discussed.
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