Search results for " chemistry"
showing 10 items of 41321 documents
First principles hybrid Hartree-Fock-DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides
2020
Valuable discussions with E. A. Kotomin are gratefully acknowledged. Research contribution of R. E. and A. I. P. has been performed within the framework of the EUROfusion Enabling Research project: ENR-MFE19.ISSP-UL-02 “Advanced experimental and theoretical analysis of defect evolution and structural disordering in optical and dielectric materials for fusion applications.” The views and opinions expressed herein do not necessarily reflect those of the European Commission.
Migration kinetics of ion-implanted beryllium in glassy carbon
2008
Abstract Migration kinetics of low-concentration implanted 7 Be in glassy carbon has been studied by the modified radiotracer technique at temperatures 1285 °C and 1340 °C. The annealed sample concentration profiles show two distinctive components: (i) Main profile broadening assigned to beryllium trapping in defects during annealing. (ii) Tail parts on both sides of the profile maximum related to faster migration. Of the latter the profile representing bulk diffusion lies on the region free of defect influence and is well described by concentration-independent diffusivity. The features of the concentration profile broadening towards the sample surface indicate partial Be trapping in defect…
Evolution of the microstructure of sputter deposited TaAlON thin films with increasing oxygen partial pressure
2021
Abstract Recently, quaternary oxynitrides of transition metals and aluminum have attracted increasing interest due to their tunable properties. Within the present work, a series of TaAl(O)N films was sputter deposited using constant nitrogen and varying oxygen partial pressures. The films were grown from single element Ta and Al targets. The deposition parameters were adjusted to obtain a Ta/Al atomic ratio of ~50/50 for the oxygen-free film and were held constant for the following depositions, with the exception of the increasing oxygen partial pressure and compensatory decreasing argon partial pressure. Elastic recoil detection analysis revealed oxygen contents of up to ~26 at.%, while th…
Calibration of an airborne HO<sub><i>x</i></sub> instrument using the All Pressure Altitude-b…
2020
Abstract. Laser-induced fluorescence (LIF) is a widely used technique for both laboratory-based and ambient atmospheric chemistry measurements. However, LIF instruments require calibrations in order to translate instrument response into concentrations of chemical species. Calibration of LIF instruments measuring OH and HO2 ( HOx ) typically involves the photolysis of water vapor by 184.9 nm light, thereby producing quantitative amounts of OH and HO2 . For ground-based HOx instruments, this method of calibration is done at one pressure (typically ambient pressure) at the instrument inlet. However, airborne HOx instruments can experience varying cell pressures, internal residence times, tempe…
Batch-to-Melt Conversion Kinetics in Sodium Aluminosilicate Batches Using Different Alumina Raw Materials
2016
The batch-to-melt conversion in batches of sand, soda ash and corundum (C), alumina spinel (A), boehmite (B), or gibbsite (G) as Al2O3 carrier are studied using thermal analysis, X-ray diffraction, and 27Al nuclear magnetic resonance spectroscopy. Laboratory-scaled batches are either heated continuously or quenched from 1600°C in a series of increasing dwell times. The results show that the conversion from the raw materials to the fresh melt proceeds in two kinetic stages. During the first stage (3–5 min), fast conversion of nearly 95% by mass occurs and the conversion coefficient increases in the order G < C ≈ A < B. The second stage is controlled by the slow dissolution of intermediate cr…
Pressure-induced instability of the fergusonite phase of EuNbO4 studied by in situ Raman spectroscopy, x-ray diffraction, and photoluminescence spect…
2020
In this article, we present high-pressure experimental investigations on EuNbO4, an interesting technologically important material, using synchrotron based x-ray powder diffraction, Raman spectroscopy, and europium photoluminescence measurements up to 39.2, 31.6, and 32.4 GPa, respectively. All three techniques show the stability of the ambient monoclinic phase until 20 GPa. Beyond that, a pressure-induced structural phase transition takes place with the coexistence of two phases over a wide pressure range. The structure of the high-pressure phase has been determined as orthorhombic (space group: Imma) with a volume discontinuity of nearly 9% at the transition indicating the nature of trans…
Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations
2016
We have performed density functional theory calculations using the HSE06 hybrid functional to investigate the energetics, atomic, and electronic structure of intrinsic defects as well as Na and K impurities in the kesterite structure of the Cu2ZnSnSe4 (CZTSe) solar cell material. We found that both Na and K atoms prefer to be incorporated into this material as substitutional defects in the Cu sublattice. At this site highly stable (Na–Na), (K–K), and (Na–K) dumbbells can form. While Na interstitial defects are stable in CZTSe, the formation of K interstitial defects is unlikely. In general, the calculated formation energies for Na-related defects are always lower compared to their K-related…
Irradiation effects in CaF2probed by Raman scattering
2016
The formation conditions and dynamics of Ca colloids and point defects that appear in irradiated single crystals of CaF2 were investigated by Raman spectroscopy. The intensity changes in the Raman spectra because of the presence of different concentrations of point defects and Ca colloids that emerged in CaF2 after irradiation with 2.2 GeV Au ions were used to study their distribution and stability under illumination with three laser wavelengths (473, 532 and 633 nm) at different output powers (2 to 200 mW). A damage saturation at a fluence of 6 × 1011 ion cm−2 was observed. The dependence of the spectral changes on the ion fluence can be described by a core/halo damage cross-section model.…
Comparative Theoretical Analysis of BN Nanotubes Doped with Al, P, Ga, As, In, and Sb
2013
SUMMARY AND CONCLUDING REMARKS We have performed large-scale first-principles calculations ofthe electronic structure of (5,5) boron nitride nanotubescontaining the following substitutional impurity atoms: Al, P,Ga, As, In, and Sb. Calculations have been performed using thetwo methods: (i) linear combination of atomic orbitals(LCAO) with the atomic-centered Gaussian-type functions asa basis set and (ii) linearized augmented cylindrical wave(LACW) accompanied with the local density functional andmuffin-tin approximations for the electronic potential. In arelatively good qualitative agreement, both methods predict lowformation energies and, thus, relative stability of point defectsthat are assoc…
Custom measurement system for memristor characterisation
2021
Abstract A cheap, compact and customisable characterisation system for memristor devices, working between ± 10 V, is presented. SPICE (Simulation Program with Integrated Circuit Emphasis) simulations are performed to verify the circuit feasibility and a proper software is developed to drive the system. The potentiality of the realised system is tested by performing several electrical measurements on both Cu/HfO2/Pt memristors and two-terminals commercial devices.