A secondary electron emission correction for quantitative auger yield measurements

The Auger electron yield from the de-excitation of L_2,3 core holes of Cu is determined, in the approximation of isotropic emission, from the integral of the characteristic (elastic) Auger emission. The characteristic emission function is obtained from the secondary electron spectrum in two steps: First, the cascade background at a given Auger line is characterized accurately by the method of cascade linearization and subtracted. In the second step the resulting line is debroadened by an approximation to deconvolution debroadening. The concept of modulation stability is introduced as a criterion for credibility of the results of this analysis.     

Defect processes in MgAl2O4 spinel

In perfect normal MgAl₂O₄ spinel the Mg²⁺ ions occupy tetrahedral 8a sites and Al³⁺ ions occupy octahedral 16d sites. In reality some cations are exchanged between the cation sublattices forming pairs of antisite defects and thus a degree of “inversion”. Here atomic simulation is used to investigate the influence that antisite defects have on the populations of other intrinsic defects, those associated with Schottky and Frenkel reactions. One consequence is that the total magnesium interstitial concentration is increased substantially over the aluminium interstitial concentration and the magnesium vacancy concentration is increased over the aluminium vacancy concentration but to a much smaller extent. The split structures of isolated interstitial defects and the stability of various defect clusters are also discussed.     

Structure and mobility of defects formed from collision cascades in MgO

We study radiation-damage events in MgO on experimental time scales by augmenting molecular dynamics cascade simulations with temperature accelerated dynamics, molecular statics, and density functional theory. At 400 eV, vacancies and mono- and di-interstitials form, but often annihilate within milliseconds. At 2 and 5 keV, larger clusters can form and persist. While vacancies are immobile, interstitials aggregate into clusters (In) with surprising properties; e.g., an I4 is immobile, but an impinging I2 can create a metastable I6 that diffuses on the nanosecond time scale but is stable for years.     

Plutonium and uranium accommodation in pyrochlore oxides

Fluorite-related ceramics have attracted considerable attention as potential host materials for the immobilisation of radionuclides. Here we have used computer simulation to investigate the relative solution energies and mechanisms for Pu³⁺, Pu⁴⁺ and U⁴⁺ accommodation in an extensive range of A₂B₂O₇ pyrochlore compounds. Solution is considered from simple oxides and via co-solution mechanisms. Results are discussed in terms of their implications for actinide retention and materials fabrication.     

Specimen position effects on energy shifts and signal intensity in a single-stage cylindrical-mirror analyzer

Peak-height changes and energy shifts associated with small (Δx = 0.1 mm) changes in specimen position in a single-stage cylindrical-mirror analyzer have been investigated. A specimen position for optimum signal strength is found experimentally and is predicted from theoretical calculations. An exact theoretical expression for signal intensity is presented in integral form. The integral has been evaluated numerically for finite aperture dimensions. It is found that the position dependence of signal intensity is a result of the finite size of the exit aperture and is not related to emission at the specimen or geometry of entrance aperture.     

Low temperature thermal annealing-induced α-FeSi2 derived phase in an amorphous Si matrix

Thermal annealing-induced recrystallisation in Fe ion-implanted Si was investigated by transmission electron microscopy. Single crystals of Si(111) were implanted with 120 keV Fe ions to a fluence of 1.0×10¹⁷ cm^-2 at cryogenic temperature. A buried amorphous Fe-Si layer in an amorphous Si matrix was formed in the as-implanted sample. Nanobeam electron diffraction revealed that metastable α-FeSi₂ precipitates embedded in the amorphous Si matrix were formed after annealing at 350 °C for 8 h. The formation of this α-FeSi₂-derived phase was unusual, because it has been observed only in epitaxially grown thin films. Based on the Fe_1-xSi (0<x<0.5) phase with the CsCl structure, which is another metastable phase in the Fe-Si binary system, we discuss the formation process of the metastable α-FeSi₂ in the amorphous matrix. PACS 61.43.Dq; 61.14.Lj; 61.80.Jh     

Disorder processes in A3+B3+O3 compounds: implications for radiation tolerance

Intrinsic defect processes were compared for an extensive range of A³⁺B³⁺O₃ compounds with A cation radii from Sc³⁺ to La³⁺ and B cation radii from Al³⁺ to In³⁺. Crossovers between cation antisite, Schottky and oxygen Frenkel disorder are predicted as a function of cation radius. The radiation tolerance of these compounds was discussed in the light of their relative defect process energies. On this basis there should be a wide variation in radiation tolerance. In particular, only a limited compositional range, coincident with the bixbyite structure, will exhibit the high tolerance previously observed in materials with fluorite and fluorite-related structures. Materials with the rhombohedral or orthorhombic perovskite structures will be significantly less tolerant.     

Order-to-disorder phase transformation in ion irradiated uranium-bearing delta-phase oxides RE6U1O12 (RE=Y, Gd, Ho, Yb, and Lu)

Polycrystalline uranium-bearing compounds Y₆U₁O₁₂, Gd₆U₁O₁₂, Ho₆U₁O₁₂, Yb₆U₁O₁₂, and Lu₆U₁O₁₂ samples were irradiated with various ions species (300 keV Kr⁺⁺, 400 keV Ne⁺⁺, and 100 keV He⁺) at cryogenic temperature (∼100 K), and the microstructures were examined following irradiation using grazing incidence X-ray diffraction and transmission electron microscopy. The pristine samples are characterized by an ordered, fluorite derivative structure, known as the delta phase. This structure possesses rhombohedral symmetry. Amorphization was not observed in any of the irradiated samples, even at the highest dose ∼65 dpa (displacement per atom). On the other hand, some of these compounds experienced an order-to-disorder (O-D) phase transformation, from an ordered rhombohedral to a disordered fluorite structure, at ion doses between 2.5 and 65 dpa, depending on ion irradiation species. Factors influencing the irradiation-induced O-D transformation tendencies of these compounds are discussed in terms of density functional theory calculations of the O-D transformation energies.     

X-Ray Luminescence of Defects in Spinel Single Crystals

The flareup of x-ray luminescence in spinel single crystals (MgAl₂O₄) depending on the time of x-ray irradiation and the decay of fluorescence depending on the time elapsed after the termination of irradiation have been investigated. These dependences were measured at different powers of the irradiation dose (power of the x-ray tube) and at different temperatures of the samples. The experimental results suggest the existence of large-size complexes of defects, which include antisite defects and impurity ions, the exchange of charge carriers between which during and after irradiation leads to luminescence of the impurity ions. Transfer of charge carriers between isolated elements of the pairs of antisite defects (not interacting with the impurity ions) leads to the formation of a competing channel of recombination luminescence in the UV region of the spectra. The decay of fluorescence attributable to transitions in the Mn²⁺ and Cr³⁺ ions depending on the time elapsed after the termination of x-ray irradiation points to the existence of various combinations of antisite defects in the surroundings of these ions.