The effect of Cr concentration on radiation damage in Fe-Cr alloys

Displacement cascades in Fe-Cr alloys were studied using molecular dynamics computer simulations. We considered random Fe-5Cr and Fe-15Cr alloys, as well as Fe-10Cr alloys with and without Cr-rich precipitates. In the simulations two versions of a two-band embedded atom method potential were used, and the cascades were induced by recoils with energies up to 20 keV. We found that the average number of surviving Frenkel pairs and the fraction of vacancies and self-interstitials in clusters was approximately the same in pure Fe and random Fe-Cr alloys (regardless of Cr concentration). A noticeable effect of the presence of Cr in the Fe matrix was only observed in the enrichment of self-interstitials by Cr in Fe-5Cr. The calculated change in the short range order parameter showed that Fe-5Cr tends towards ordering (negative short range order parameter) and Fe-15Cr towards segregation (positive short range order parameter) of Cr atoms. In simulations with the Cr-rich precipitate, enhanced cascade splitting and segregation of self-interstitial defects created inside the precipitates towards the precipitate-matrix interface region was observed. The number of Frenkel pairs and their clustered fraction was not affected by the presence of the precipitate.     

Modelling deuterium release during thermal desorption of D-irradiated tungsten

Thermal desorption profiles were modelled based on SIMS measurements of implantation profiles and using the multi-trap diffusion code TMAP7 [G.R. Longhurst, TMAP7: Tritium Migration Analysis Program, User Manual, Idaho National Laboratory, INEEL/EXT-04-02352 (2004)]. The thermal desorption profiles were the result of 500 eV/D⁺ irradiations on single crystal tungsten at 300 and 500 K to fluences of 10²²-10²⁴ D⁺/m². SIMS depth profiling was performed after irradiation to obtain the distribution of trapped D within the top 60 nm of the surface. Thermal desorption spectroscopy (TDS) was performed subsequently to obtain desorption profiles and to extract the total trapped D inventory. The SIMS profiles were calibrated to give D concentrations. To account for the total trapped D inventory measured by TDS, SIMS depth distributions were used in the near-surface (surface to 30 nm), NRA measurements [V.Kh. Alimov, J. Roth, M. Mayer, J. Nucl. Mater. 337-339 (2005) 619] were used in the range 1-7 μm, and a linear drop in the D distribution was assumed in the intermediate sub-surface region (∼30 nm to 1 μm). Traps were assumed to be saturated so that the D distribution also represented the trap distribution. Three trap energies, 1.07 ± 0.03, 1.34 ± 0.03 and 2.1 ± 0.05 eV were required to model the 520, 640 and 900 K desorption peaks, respectively. The 1.34 and 1.07 eV traps correspond to trapping of a first and second D atom at a vacancy, respectively, while the 2.1 eV trap corresponds to atomic D trapping at a void. A fourth trap energy of 0.65 eV was used to fit the 400 K desorption peak observed by Quastel et al. [A.D. Quastel, J.W. Davis, A.A. Haasz, R.G. Macaulay-Newcombe, J. Nucl. Mater. 359 (2006) 8].     

Blister formation on tungsten damaged by high energy particle irradiation

In order to investigate the effect of radiation damage on hydrogen behavior in tungsten, tungsten samples with radiation damage of up to 3.5 dpa were irradiated by a mixed hydrogen-carbon ion beam. The radiation damage was produced with 700 keV negative hydrogen ion beam irradiation. The number density of blisters produced by the mixed ion beam irradiation decreased with increasing radiation damage. This was especially observed for blisters with diameters of 20 μm or less. This result showed that radiation damage produced by high-energy particle irradiation suppresses blister formation on tungsten surfaces.     

Assessment of the relation between ion beam mixing, electron-phonon coupling and damage production in Fe

As a step in the process of assessing the reliability of interatomic potentials for iron, we compare experimental measurements of ion beam mixing with values obtained from molecular dynamics simulations. We include the electron-phonon coupling (EPC) model by Hou et al. [Q. Hou, M. Hou, L. Bardotti, B. Prével, P. Mélinon, A. Perez, Phys. Rev. B 62 (2000) 2825] in the simulations and consider a range of coupling strenghts. Three different iron interatomic potentials are used. We discuss the effect of the coupling on the primary damage and how the damage is influenced by different velocity minima for applying electron stopping.     

Breather mechanism of the void ordering in crystals under irradiation

The void ordering has been observed in very different radiation environments ranging from metals to ionic crystals. In the present paper the ordering phenomenon is considered as a consequence of the energy transfer along the close packed directions provided by self-focusing discrete breathers. The self-focusing breathers are energetic, mobile and highly localized lattice excitations that propagate great distances in atomic-chain directions in crystals. This points to the possibility of atoms being ejected from the void surface by the breather-induced mechanism, which is similar to the focuson-induced mechanism of vacancy emission from voids proposed in our previous paper. The main difference between focusons and breathers is that the latter are stable against thermal motion. There is evidence that breathers can occur in various crystals, with path lengths ranging from 10⁴ to 10⁷ unit cells. Since the breather propagating range can be larger than the void spacing, the voids can shield each other from breather fluxes along the close packed directions, which provides a driving force for the void ordering. Namely, the vacancy emission rate for “locally ordered” voids (which have more immediate neighbors along the close packed directions) is smaller than that for the “interstitial” ones, and so they have some advantage in growth. If the void number density is sufficiently high, the competition between them makes the “interstitial” voids shrink away resulting in the void lattice formation. The void ordering is intrinsically connected with a saturation of the void swelling, which is shown to be another important consequence of the breather-induced vacancy emission from voids.     

Radiation-induced reduction in the void swelling

Vacancy voids have been produced in Ni by 1.2 MeV Cr ion irradiation at 873 K up to the ion fluence of 10²¹ m⁻². Subsequent irradiation of specimens containing voids at 798 and 723 K has resulted in the reduction of the void size and number density. Accordingly, the void swelling has decreased by a factor of ∼5. The experimental results are explained in the framework of an original model taking into account the interaction of voids with radiation-induced excitations of atomic structure such as focusing collisions and long-propagating self-focusing breathers.     

Ion beam analysis of materials in the PBMR reactor

South Africa is developing a new type of high temperature nuclear reactor, the so-called pebble bed modular reactor (PBMR). The planned reactor outlet temperature of this gas-cooled reactor is approximately 900 °C. This high temperature places some severe restrictions on materials, which can be used. The name of the reactor is derived from the form of the fuel elements, which are in the form of pebbles, each with a diameter of 60 mm. Each pebble is composed of several thousands of coated fuel particles. The coated particle consists of a nucleus of UO₂ surrounded by several layers of different carbons and SiC. The diameter of the fuel particles is 0.92 mm. A brief review will be given of the advantages of this nuclear reactor, of the materials in the fuel elements and their analysis using ion beam techniques.     

Annealing effects in silicon implanted with helium

Silicon samples were implanted with helium and analyzed by atomic force microscopy (AFM) and Raman spectroscopy before and after annealing in the range of 523-1273 K. After annealing at 523 K, the amorphous area induced by He-ion implantation at room temperature was partially recovered and grain sizes became larger. The surface morphology was analyzed through AFM measurements and it was observed that root mean square of the surface roughness alters upwards and then downwards with annealing temperature.     

First temperature stage evolution of irradiation-induced defects in tungsten studied by positron annihilation spectroscopy

The behaviour of vacancy like implantation-induced defects created in the track region of 800 keV ³He ions in polycrystalline tungsten was studied by Doppler broadening spectroscopy as a function of annealing temperature. A slow positron beam, coupled with a Doppler broadening spectrometer, was used to measure the low- and high-momentum annihilation fractions, S and W, respectively, as a function of positron energy in tungsten samples implanted at different fluences from 10¹⁴ to 5 × 10¹⁶ cm⁻². The behaviour of the S(E), W(E) and S(W) plots with the annealing temperature clearly indicates that the irradiation-induced vacancy like defects begin to evolve between 523 and 573 K, whatever the implantation fluence. This first temperature stage evolution corresponds to the migration of the monovacancies created during implantation to form larger vacancy like defects of which depth profile is different from the initial radiation-induced defects one.     

Modification of a shell model for the study of the radiation effects in BaTiO3

In order to study the radiation effects in BaTiO₃ ferroelectric crystal, a previously developed shell model is modified. The modifications include adding the ZBL universal potentials at short distances and distance-dependent spring constants for core-shell interactions. The phase transition sequences in BaTiO₃ were correctly reproduced using molecular dynamics simulations with this modified shell model. Also, the calculated Frenkel pair formation energies agree well with results obtained by first principles calculations, which suggests that this model is suitable for the simulation of the radiation effects in BaTiO₃. The dependence of polarization on the number of oxygen vacancies was also studied.     

Dynamic dependence of the interaction potentials for grazing scattering of fast atoms from metal and insulator surfaces

For scattering of fast atoms from metal and insulator surfaces under axial channeling conditions pronounced peaks in the angular distributions of scattered projectiles are interpreted in terms of rainbow scattering. The angular position of such “rainbow peaks” are closely related to the interaction potential and its corrugation in the topmost surface region. We have scattered N and O atoms, with energies ranging from 10 to 70 keV, from clean and flat Al(0 0 1) and LiF(0 0 1) surfaces along low index axial directions in the surface plane and studied the positions of the rainbow peaks as function of the kinetic energy of the atomic projectiles normal to the surface. For the insulator surface the rainbow angle does not depend on projectile energy for constant normal energy, whereas for the metal surface we find pronounced dynamic effects. We interpret this different behaviour as arising from a projectile energy dependent contribution to the underlying interaction potentials owing to embedding the projectiles into the free electron gas in the selvedge of the surfaces, which is present for the metals but absent for insulators.     

Luminescence studies on gamma irradiated RbCl:Sm and RbBr:Smcrystals

This paper presents and discusses the results obtained on the thermoluminescence (TL) and other optical studies of gamma irradiated RbCl:Sm³⁺ and RbBr:Sm³⁺ crystals. Samarium when doped into the RbCl and RbBr is found to enter the host lattice in its trivalent state and act as electron trap during gamma irradiation, there by partially converting itself to Sm²⁺. The photoluminescence (PL) spectra of both RbCl and RbBr crystals doped with Sm exhibit the strong red/orange emissions of Sm corresponding to ⁴G_5/2 → ⁶H_9/2 (red) and ⁴G_5/2 → ⁶H_7/2 (orange) transitions. Z₃ centers are observed in RbBr on F bleaching subsequent to gamma irradiation and a TL glow peak attributable to the same has been identified. The thermoluminescence (TL) glow curve explains the defect annihilation process to be due to the mobilization of two different kinds of traps created as a result of exposure to high energy irradiation in both the cases. Spectral distribution under the thermoluminescence emission (TLE) and optically stimulated emission(OSL), support the idea that defect annihilation process to be due to thermal release of F electron in RbCl:Sm³⁺ and in RbBr:Sm³⁺ crystals. Both Sm³⁺ and Sm²⁺ emissions were observed in the thermoluminescence emission of the crystals.     

Structural changes in helium implanted Zr0.8Y0.2O1.9 single crystals characterized by atomic force microscopy and EXAFS spectroscopy

The present work is devoted to investigate the local atomic environment (of Zr, Y and O) as well as surface modifications associated with excess helium in the cubic phase of (1 0 0)-oriented Zr_0.8Y_0.2O_1.9 single crystal substrates. Commercially available oxide crystals have been implanted at various fluences in the range 0.15-2.0 × 10¹⁶ He-atoms/cm² using a 2.74 MeV He⁺ ion beam passing through a 8.0 μm Al foil. The microstructure and surface morphology of the irradiated surface are examined using atomic force microscopy (AFM). The local atomic environments of Zr, Y and O in the implanted layer are studied using synchrotron radiation and by extended X-ray absorption fine structure (EXAFS) measured at glancing angles to probe the implanted layer. From AFM studies it was observed that the surface roughness increases as fluence increases and above a critical fluence stage, small blister-like structures originating from helium bubbles are scattered on the irradiated surface. The radial distribution functions (RDFs), derived from EXAFS data at the Zr K-edge, have been found to evolve continuously as a function of ion fluence describing the atomic scale structural modifications in YSZ by helium implantation. From the pristine data, long range order (beyond the first- and second-shell) is apparent in the RDF spectrum. It shows several nearest neighbour peaks at about 2.1, 3.6, 4.3 and 5.4 Å. In the implanted specimens, all these peaks are greatly reduced in magnitude and their average positions are changed, typical of damaged material. A simple model taking into account only the existence of lattice vacancies has been used for the interpretation of measured EXAFS spectra.     

New method of evaluation for interatomic interaction potential in LEIS with large-angle scattering using the two-atom scattering model

The interaction potential between an incident ion and a target atom in impact-collision ion scattering spectroscopy (ICISS), which is a specialization of low energy ion scattering (LEIS) and its variants, i.e. ICISS with detection of neutrals (NICISS), coaxial ICISS (CAICISS) and impact-collision atom scattering spectroscopy with detection of neutrals (NICASS), has been evaluated by the new method using the dependence of the total scattering angle on the impact parameter for the first collision in the numerical calculations based on the two-atom scattering model (TWASM). From the comparison of determined values of scaling factor for the Firsov screening length by three-dimensional computer simulations with calculated ones by TWASM, it became obviously that the interatomic potentials for the various combinations of an incident ion and a target atom in LEIS are suitably given by the Moliere potential with the reduced Firsov screening length employing the scaling factor obtained in TWASM calculations.     

Color center formation in silica glass induced by high energy Fe and Xe ions

Silica glass samples were implanted with 1.157 GeV ⁵⁶Fe and 1.755 GeV ¹³⁶Xe ions to fluences range from 1 × 10¹¹ to 3.8 × 10¹² ions/cm². Virgin and irradiated samples were investigated by ultraviolet (UV) absorption from 3 to 6.4 eV and photoluminescence (PL) spectroscopy. The UV absorption investigation reveals the presence of various color centers (E′ center, non-bridging oxygen hole center (NBOHC) and ODC(II)) appearing in the irradiated samples. It is found that the concentration of all color centers increase with the increase of fluence and tend to saturation at high fluence. Furthermore the concentration of E′ center and that of NBOHC is approximately equal and both scale better with the energy deposition through processes of electronic stopping, indicating that E′ center and NBOHC are mainly produced simultaneously from the scission of strained Si-O-Si bond by electronic excitation effects in heavy ion irradiated silica glass. The PL measurement shows three emissions peaked at about 4.28 eV (α band), 3.2 eV (β band) and 2.67 eV (γ band) when excited at 5 eV. The intensities of α and γ bands increase with the increase of fluence and tend to saturation at high fluence. The intensity of β band is at its maximum in virgin silica glass and it is reduced on increasing the ions fluence. It is further confirmed that nuclear energy loss processes determine the production of α and γ bands and electronic energy loss processes determine the bleaching of β band in heavy ion irradiated silica glass.     

A kinetic Monte Carlo approach for the analysis of trapping effect on the defect accumulation in neutron-irradiated Fe

The trapping effect of self-interstitial atom (SIA) clusters in neuron-irradiated Fe was analyzed in terms of generic traps. The effect of the cut-off size between sessile and glissile SIA clusters was investigated. The accumulation of SIA clusters decreased drastically as the cut-off size increased, which originated from the elimination of the SIA clusters at a grain boundary through its one-dimensional motion. When the immobile generic traps were introduced to the kinetic Monte Carlo simulation model, the effect of trap parameters was assessed. An increase in the binding energy between the trap and SIA-species resulted in a decrease in the number of mono-SIAs that were dissociated from the trap and a corresponding delay in visible SIA clusters. The size-dependent prefactor for the dissociation rate of trapped SIA clusters was necessary for a realistic accumulation behavior of SIA clusters. The trap density affects the density and size of the accumulated SIA cluster density during irradiation. This parameterization of generic traps provided insight into the mechanism of accumulation of SIA and SIA cluster.     

Modelling radiation-induced phase changes in binary FeCu and ternary FeCuNi alloys using an artificial intelligence-based atomistic kinetic Monte Carlo approach

We apply a novel atomistic kinetic Monte Carlo model, which includes local chemistry and relaxation effects when assessing the migration energy barriers of point defects, to the study of the microchemical evolution driven by vacancy diffusion in FeCu and FeCuNi alloys. These alloys are of importance for nuclear applications because Cu precipitation, enhanced by the presence of Ni, is one of the main causes of hardening and embrittlement in reactor pressure vessel steels used in existing nuclear power plants. Local chemistry and relaxation effects are introduced using artificial intelligence techniques, namely a conveniently trained artificial neural network, to calculate the migration energy barriers of vacancies as functions of the local atomic configuration. We prove, through a number of results, that the use of the neural network is fully equivalent to calculating the migration energy barriers on-the-fly, using computationally expensive methods such as nudged elastic bands with an interatomic potential. The use of the neural network makes the computational cost affordable, so that simulations of the same type as those hitherto carried out using heuristic formulas for the assessment of the energy barriers can now be performed, at the same computational cost, using more rigorously calculated barriers. This method opens the way to properly treating more complex problems, such as the case of self-interstitial cluster formation, in an atomistic kinetic Monte Carlo framework.     

Literature review of thermal and radiation performance parameters for high-temperature, uranium dioxide fueled cermet materials

High-temperature fissile-fueled cermet literature was reviewed. Data are presented primarily for the W-UO₂ as this was the system most frequently studied; other reviewed systems include cermets with Mo, Re, or alloys as a matrix. Failure mechanisms for the cermets are typically degradation of mechanical integrity and loss of fuel. Mechanical failure can occur through stresses produced from dissimilar expansion coefficients, voids created from diffusion of dissimilar materials or formation of metal hydride and subsequent volume expansion. Fuel loss failure can occur by high temperature surface vaporization or by vaporization after loss of mechanical integrity. Techniques found to aid in retaining fuel include the use of coatings around UO₂ fuel particles, use of oxide stabilizers in the UO₂, minimizing grain sizes in the metal matrix, minimizing impurities, controlling the cermet sintering atmosphere, and cladding around the cermet.