First principle studies on the electronic structures and absorption spectra in KMgF3 crystal with fluorine vacancy

The experiments indicate that the perfect KMgF₃ crystal has no absorption in the visible range, however the electron irradiation induces a complex absorption spectrum. The absorption spectra can be decomposed by five Gaussian bands peaking at 2.5 eV (488 nm), 3.4 eV (359 nm), 4.2 eV (295 nm), 4.6 eV (270 nm) and 5.2 eV (239 nm), respectively. The purpose of this paper is to seek the origins of the absorption bands. The electronic structures and absorption spectra either for the perfect KMgF₃ or for KMgF₃: with electrical neutrality have been studied by using density functional theory code CASTEP with the lattice structure optimized. The calculation results predicate that KMgF₃: also exhibits five absorption bands caused by the existence of the fluorine ion vacancy and the five absorption bands well coincide with the experimental results. It is believable that the five absorption bands are related to in KMgF₃ crystal produced by the electron irradiation.     

Fabrication and nuclear analysis of isotopic N and N ion-implanted silicon standards

The fabrication of reliable isotopic nitrogen standards is achieved in Si through ¹⁴N and ¹⁵N ion implantation. 60 keV and ions were implanted at 400 °C up to ∼60% peak atomic concentration, yielding nitrogen-saturated silicon layers as measured using resonant nuclear reaction analysis. No isotopic effect has been observed. The nitrogen standards are validated by measurements of stability under ion irradiation. No significant desorption of nitrogen is observed either under a ⁴He⁺ ion fluence of 3.36 × 10¹⁶ cm⁻² or under a ¹H⁺ ion fluence of 8.60 × 10¹⁷ cm⁻², giving strong evidence that isotopic nitrogen standards can be achieved.     

First-principles study on electronic structures and absorption spectra for BaWO4 crystal containing barium vacancy

The electronic structures, dielectric function and absorption spectra for the perfect BaWO₄ (BWO) crystal and the BWO crystal containing barium vacancy () have been studied using density functional theory code CASTEP with the lattice structure optimized. The results indicate that the optical properties of the BWO crystal exhibit anisotropy and its optical symmetry coincide with lattice structure geometry of the BWO crystal. For the BWO crystal containing , there exhibit four absorption bands peaking at 0.71 eV (1751 nm), 1.85 eV (672 nm), 3.43 eV (362 nm) and 3.85 eV (322 nm), respectively. The origins of the 370 nm absorption band should be related to the .     

Photoluminescence study of swift heavy ion (SHI) induced defect centers in sapphire

Single crystals of sapphire (Al₂O₃: Fe, Ti, Cr) were irradiated at room temperature with different fluence of 100 MeV Ni ions. Photoluminescence (PL) spectra of pristine and irradiated sapphires were recorded at room temperature under 2.8 eV blue excitation. A broad emission band consists of two bands centered at 516 nm corresponding to F₂ defect center and 546 nm corresponding to defect center was observed. The intensity of these defect centers was found to vary with the fluence. defect center develops at low fluence reaching maximum at 5 × 10¹⁶ ions/m² and finally decreasing at higher fluence. The behavior is interpreted in terms of creation of defect centers, their clustering and annihilation.     

Radiation induced defects in BaBPO5:Ce and their role in thermally stimulated luminescence reactions: EPR and TSL investigations

Defect centers induced by gamma irradiation in Ce doped BaBPO₅ were investigated using EPR spectroscopy. From EPR studies, three phosphorous centered radicals were characterized on the basis of observed ³¹P hyperfine splitting and g values as , and radicals. In addition to this, two types of boron oxygen hole centers (BOHC) and O⁻ were also formed at room temperature. An intense broad signal in sample annealed in argon (g_⊥ = 1.9258 and g_‖ = 1.8839) was assigned to Ce³⁺ ions associated with the electron trapped at anion vacancy or nearby lattice defect. TSL studies showed two glow peaks, a relatively weaker one at 425 K and an intense one at 575 K. Spectral studies of the TSL glow peaks have shown that Ce³⁺ ion acts as emission center. From the temperature dependence of the EPR spectra of gamma irradiated samples, the glow peaks at 425 K and 575 K were attributed to thermal destruction of /O⁻ and BOHC, respectively, by trapping of electrons from elsewhere. The energy released in electron hole recombination process is used for the excitation of Ce³⁺ ions resulting in these glow peaks at 425 K and 575 K. The spectral studies of the TSL glow peaks have shown emission at 330 nm indicating Ce³⁺ acts as the luminescent centre. The trap depth and the frequency factor for the 425 K and 575 K peaks were determined using different heating rates method.     

Ion beam induced defects in solids studied by optical techniques

Optical methods can provide important insights into the mechanisms and consequences of ion beam interactions with solids. This is illustrated by four distinctly different systems.X- and Y-cut LiNbO₃ crystals implanted with 8 MeV Au³⁺ ions with a fluence of 1 × 10¹⁷ ions/cm² result in gold nanoparticle formation during high temperature annealing. Optical extinction curves simulated by the Mie theory provide the average nanoparticle sizes. TEM studies are in reasonable agreement and confirm a near-spherical nanoparticle shape but with surface facets. Large temperature differences in the nanoparticle creation in the X- and Y-cut crystals are explained by recrystallisation of the initially amorphised regions so as to recreate the prior crystal structure and to result in anisotropic diffusion of the implanted gold.Defect formation in alkali halides using ion beam irradiation has provided new information. Radiation-hard CsI crystals bombarded with 1 MeV protons at 300 K successfully produce F-type centres and V-centres having the structure as identified by optical absorption and Raman studies. The results are discussed in relation to the formation of interstitial iodine aggregates of various types in alkali iodides. Depth profiling of and aggregates created in RbI bombarded with 13.6 MeV/A argon ions at 300 K is discussed.The recrystallisation of an amorphous silicon layer created in crystalline silicon bombarded with 100 keV carbon ions with a fluence of 5 × 10¹⁷ ions/cm² during subsequent high temperature annealing is studied by Raman and Brillouin light scattering.Irradiation of tin-doped indium oxide (ITO) films with 1 MeV protons with fluences from 1 × 10¹⁵ to 250 × 10¹⁵ ions/cm⁻² induces visible darkening over a broad spectral region that shows three stages of development. This is attributed to the formation of defect clusters by a model of defect growth and also high fluence optical absorption studies. X-ray diffraction studies show evidence of a strained lattice after the proton bombardment and recovery after long period storage. The effects are attributed to the annealing of the defects produced.     

Spectral investigation of colour centres in gamma irradiated lithium fluoride thin films

The stable formation of several colour centres has been investigated in four lithium fluoride polycrystalline thin films irradiated in air by gamma rays with doses from 10³ up to 10⁶ Gy. Careful spectrophotometric measurements allowed estimating the concentrations of primary F defects and aggregate and F₂ laser-active centres only at the two highest doses. These visible-emitting electronic defects were identified through laser-induced photoluminescence spectra even at the lowest doses. For both the F₂ and light-emitting centres, the luminescence signal increases sub-linearly with the irradiation doses.     

Measurement of radiation-enhanced diffusion of La in single crystal thin film CeO2

The diffusion of La, a trivalent cation dopant, actinide surrogate, and high-yield fission product, in CeO₂, a UO₂ nuclear fuel surrogate, during 1.8 MeV Kr⁺ ion bombardment over a temperature range from 673 K to 1206 K has been measured with secondary ion mass spectroscopy. The diffusivity under these irradiation conditions has been analyzed with a model based on a combination of sink-limited and recombination-limited kinetics. This analysis yielded a cation vacancy migration energy of  ∼ 0.4 eV below ∼800 K, were recombination-limited kinetics dominated the behavior. The thermal diffusivity of La in the same system was measured over a range of 873-1073 K and was characterized by an activation enthalpy of . The measurement of both the migration enthalpy and total activation enthalpy separately allows the vacancy formation enthalpy on the cation sublattice to be determined;  ∼ 1 eV. The mixing parameter under energetic heavy-ion bombardment at room temperature was measured as well and found to be ∼4 × 10⁻⁵ nm⁵/eV.     

Study of the electronic structures of oxygen doped in LiBaF3 crystal

The most likely substituting positions of impurity oxygen ions in LiBaF₃ crystals are studied using the general utility lattice program (GULP). The calculated results indicate that the main defect model is [] in the O:LiBaF₃ crystal. The electronic structures of the LiBaF₃ crystal with the defect [] are calculated using the DV-Xα method. It can be concluded from the electronic structures that the LiBaF₃ crystal with the defect [] will exhibit a 217-280 nm absorption band and the impurity oxygen will decrease core-valence luminescence yield.     

Comparison of secondary ion emission yields for poly-tyrosine between cluster and heavy ion impacts

Emission yields of secondary ions necessary for the identification of poly-tyrosine were compared for incident ion impacts of energetic cluster ions (0.8 MeV , 2.4 MeV , and 4.0 MeV ) and swift heavy monoatomic molybdenum ions (4.0 MeV Mo⁺ and 14 MeV Mo⁴⁺) with similar mass to that of the cluster by time-of-flight secondary ion mass analysis combined with secondary ion electric current measurements. The comparison revealed that (1) secondary ion emission yields per impact increase with increasing incident energy within the energy range examined, (2) the 4.0 MeV impact provides higher emission yields than the impact of the monoatomic Mo ion with the same incident energy (4.0 MeV Mo⁺), and (3) the 2.4 MeV impact exhibits comparable emission yields to that for the Mo ion impact with higher incident energy (14 MeV Mo⁴⁺). Energetic cluster ion impacts effectively produce the characteristic secondary ions for poly-tyrosine, which is advantageous for highly sensitive amino acid detection in proteins using time-of-flight secondary ion mass analysis.     

Preparation of Ne, Mg, Si, S, and Ar targets by ion implantation into thin carbon foils

The preparation of isotopically pure targets of ²⁰Ne, ²⁴Mg, ²⁸Si, ³²S, and ³⁶Ar by the implantation of 25-70 keV ions into carbon foils is described.     

Development of secondary ion mass spectroscopy using medium energy C60 ion impact

In this paper, we report time-of-flight (TOF) secondary ion mass spectroscopy using primary C₆₀ ions with an energy range from several tens of keV to several hundreds of keV. Application of the spectroscopy to the analysis of a poly(amino acid) film revealed that characteristic peaks, necessary for identification of the amino acid in proteins, show higher intensities for medium energy C₆₀ (120 keV and 540 keV ) impacts than those for low energy C₆₀ (30 keV ) impacts. This finding demonstrates that medium energy C₆₀ ion impacts are useful for highly sensitive characterization of amino acids.     

Effects of the radiative recombination on the intensity and polarization of the Ly-α emission of hydrogen-like ions

The intensity ratio of the to photon emission is analyzed for hydrogen-like Fe²⁵⁺ ions if their excitation arises in a plasma not only from the electron impact but also due to the radiative recombination (RR) of initially bare Fe²⁶⁺ ions. Under such conditions, the intensity ratio and the (degree of) linear polarization of the Ly-α₁ line are explored for collisions with an electron beam over a wide range of kinetic energies up to 50 keV. Apart from the direct population of the 2p_1/2,3/2 levels via the RR of bare ions, the contributions from radiative cascades and higher multipoles are taken into account by applying a fully relativistic theory for the motion of the electrons and the electron-photon coupling. Our calculations show an overall small effect of the RR upon the degree of the Ly-α₁ polarization as well as the intensity ratio under usual plasma conditions. However, the effects from the RR of initially bare ions may become significant at electron beam energies , for plasma conditions far away from ionization equilibrium with a relatively large proportion of bare Fe ions, as it may be realized in electron-beam ion trap experiments.     

Structural and gasochromic properties of epitaxial WO3 films prepared by pulsed laser deposition

The structural and gasochromic properties of epitaxial tungsten trioxide (WO₃) thin films, prepared by ArF excimer pulsed laser deposition under the controlled oxygen atmosphere, have been investigated. The WO₃ films were grown on the α-Al₂O₃ substrates, as the oxygen pressure ranged from 0.57 to 1.20 Pa and the substrate temperature ranged from 432 to 538 °C. The deposited films were characterized by Rutherford backscattering spectroscopy (RBS)/channeling, X-ray diffraction, X-ray pole figures and Raman spectroscopy. RBS and XRD results demonstrated that monoclinic WO₃ (0 0 1) films were successfully grown on the α-Al₂O₃ substrates. The crystal quality was improved by increasing both the oxygen pressure and the substrate temperature. Gasochromic coloration in the WO₃ films by exposure to diluted hydrogen gas was found to correlate with the crystal quality of the films. The gasochromic coloration was suppressed by the epitaxial growth of the films.     

Temperature dependence of damage formation in Ag ion irradiated 4H-SiC

Rutherford backscattering spectrometry (RBS) in channelling mode was used to study the defect formation in silver (Ag) ion irradiated silicon carbide (SiC). The 4H-SiC samples were irradiated with 360 keV Ag ions at different temperatures (15, 295, 375, 475, 625 and 875 K) over a wide range of fluences (1×10¹¹ to , depending on the irradiation temperature). The results can be divided into two groups: (i) for irradiation temperatures between 15 and 475 K amorphisation of the implanted layers is reached for ion fluences between 7×10¹³ and . The over-all cross-section of defect production at very low ion fluences which comprises the formation of point defects and of amorphous clusters, is almost identical for all data sets measured in this temperature range. Differences in the damage evolution which occur at higher ion fluences, suggest that the relative contribution of amorphous clusters within single ion impacts in crystalline material decreases with rising temperature. (ii) For irradiations performed at 625 and 875 K no amorphisation is found for ion fluences as high as . With increasing ion fluence the defect concentration exhibits a distinctive plateau due to the balance between formation and recombination of point defects before increasing up to a saturation level well below amorphisation. For this final stage our results indicate a mixture of point defect clusters and extended defects most probably dislocations. A comparison with data from the literature suggests that the damage evolution for implantation at 625 and 875 K is strongly influenced by the mobility of vacancies starting at around 600 K.     

Analysis of oxygen potential of (U0.7Pu0.3)O2±x and (U0.8Pu0.2)O2±x based on point defect chemistry

Stoichiometries in (U_0.7Pu_0.3)O_2±x and (U_0.8Pu_0.2)O_2±x were analyzed with the experimental data of oxygen potential based on point defect chemistry. The relationship between the deviation x of stoichiometric composition and the oxygen partial pressure P_O2 was evaluated using a Kröger-Vink diagram. The concentrations of the point defects in uranium and plutonium mixed oxide (MOX) were estimated from the measurement data of oxygen potentials as functions of temperature and P_O2. The analysis results showed that x was proportional to near the stoichiometric region of both (U_0.7Pu_0.3)O_2±x and (U_0.8Pu_0.2)O_2±x, which suggested that intrinsic ionization was the dominant defect. A model to calculate oxygen potential was derived and it represented the experimental data accurately. Further, the model estimated the thermodynamic data, and , of stoichiometric (U_0.7Pu_0.3)O_2.00 and (U_0.8Pu_0.2)O_2.00 as −552.5 kJ·mol⁻¹ and −149.7 J·mol⁻¹, and −674.0 kJ · mol^-1 and −219.4 J · mol⁻¹, respectively.