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Changes in the conductivity of p-Si single-crystals irradiated at room temperature during their mechanical compression and stress relief are studied. It is shown that irradiation is accompanied by the generation of point defects in silicon, which play the role of stoppers for dislocation motion. The effect of “radiation memory” in “electronic” silicon crystals is detected.
The distributions of internal stresses in undoped and tin-doped silicon and the influence of electron irradiation with an energy of 5 MeV and of heat treatment at 450°C on the stresses are studied. The stresses are measured by a method based on the detection of birefringence by modulation polarimetry. It is shown that tin-doped silicon includes stripes of point defects with a nonuniform distribution of residual stresses of up to 20 kg cm{sup –2}. Heat treatment at 450°C induces an increase in the residual stresses in the sample to 50 kg cm{sup –2}. It is established that the radiation defects formed upon the irradiation of tin-doped silicon reduce the residual stresses to 2–3 kg cm{sup –2}.
The ceramic Pb{sub 0.99}Nb{sub 0.02}[(Zr{sub 0.57}Sn{sub 0.43}){sub 0.92}Ti{sub 0.08}]{sub 0.98}O{sub 3} can exist in either an antiferroelectric or a ferroelectric phase at room temperature, depending on the thermal and electrical history. The antiferroelectric phase can be partially recovered from the induced ferroelectric phase when the applied field reverses polarity. Therefore, polarization cycling of the ferroelectric phase in the ceramic under bipolar fields at room temperature is accompanied with repeated phase transitions. In this letter, the stability of the recovered antiferroelectric phase upon electrical cycling of the ceramic is investigated. Ex-situ X-ray diffraction reveals that bipolar cycling suppresses the antiferroelectric phase; this is indirectly supported by piezoelectric coefficient d{sub 33} measurements. It is speculated that the accumulated charged point defects during polarization cycling stabilize the polar ferroelectric phase. The findings presented are important to the fundamental studies of electric fatigue and field-induced phase transitions in ferroelectrics.
The shape and fine structure of lines due to Tm{sup 3+} f −f electronic transitions in multifunctional Y{sub 3}Al{sub 5}O{sub 12} garnet crystals have been studied by high-resolution spectroscopy. The observed inhomogeneously broadened lines have a Lorentzian shape, suggesting that point defects make a predominant contribution to the inhomogeneous broadening. Moreover, Y{sub Al} antisite defects, which are formed during high-temperature melt growth, produce spectral satellites near the main lines. (paper)
This final report presents work carried out on the project “First Principles Modeling of Mechanisms Underlying Scintillator Non-Proportionality” at Lawrence Livermore National Laboratory during 2013-2015. The scope of the work was to further the physical understanding of the microscopic mechanisms behind scintillator nonproportionality that effectively limits the achievable detector resolution. Thereby, crucial quantitative data for these processes as input to large-scale simulation codes has been provided. In particular, this project was divided into three tasks: (i) Quantum mechanical rates of non-radiative quenching, (ii) The thermodynamics of point defects and dopants, and (iii) Formation and migration of self-trapped polarons. The progress and results of each of these subtasks are detailed.
Radiation damage cascades in diamond are studied by molecular dynamics simulations employing the Environment Dependent Interaction Potential for carbon. Primary knock-on atom (PKA) energies up to 2.5 keV are considered and a uniformly distributed set of 25 initial PKA directions provide robust statistics. The simulations reveal the atomistic origins of radiation-resistance in diamond and provide a comprehensive computational analysis of cascade evolution and dynamics. As for the case of graphite, the atomic trajectories are found to have a fractal-like character, thermal spikes are absent and only isolated point defects are generated. Quantitative analysis shows that the instantaneous maximum kinetic energy decays exponentially with time, and that the timescale of the ballistic phase has a power-law dependence on PKA energy. Defect recombination is efficient and independent of PKA energy, with only 50% of displacements resulting in defects, superior to graphite where the same quantity is nearly 75%.
Graphical abstract: - Highlights: • Tungsten-doped porous ZrB{sub 2}–SiC specimens were fabricated by reactive sintering. • Both sintering and mechanical properties were improved by doping with tungsten. • Optimum concentration to obtain high mechanical properties was W/Zr (mol) = 0.05. • Sintering might be promoted by self-accelerated diffusion. • Mechanical properties might be improved by solid solution strengthening. - Abstract: Tungsten-doped porous ZrB{sub 2}-20 vol.% SiC specimens with a high strength skeleton were fabricated by reactive sintering using metastable reactants, i.e., as-synthesized amorphous hydrous ZrO{sub 2}–WO{sub 3}/ZrO{sub 2}, amorphous boron, nanocarbon, and β-SiC. Doping with tungsten clearly promoted sintering and improved mechanical properties; the optimum tungsten concentration to obtain high mechanical properties was investigated. A single-phase solid solution (Zr,W)B{sub 2} was formed in the specimens with tungsten. We suggest that sintering was promoted by self-accelerated diffusion owing to the formation of point defects caused by doping with tungsten. The improvement of mechanical properties could be attributed to solid solution strengthening.
Plastic strain engineering has been applied to induce controllable changes in electronic and oxygen ion conductivity in oxides by orders of magnitude, without changing their nominal composition. By using SrTiO 3 as a model system of technological importance, and by combining electrical and chemical tracer diffusion experiments with computational modeling, it is revealed that dislocations alter the equilibrium concentration and distribution of electronic and ionic defects. The easier reducibility of the dislocation cores increases the n-type conductivity by 50 times at oxygen pressures below 10 -5 atm at 650 °C. At higher oxygen pressures the p-type conductivity decreases by 50 times and the oxygen diffusion coefficient reduces by three orders of magnitude. The strongly altered electrical and oxygen diffusion properties in SrTiO 3 arise because of the existence of overlapping electrostatic fields around the positively charged dislocation cores. The findings and the approach are broadly important and have the potential for significantly impacting the functionalities of electrochemical and/or electronic applications such as thin film oxide electronics, memristive systems, sensors, micro-solid oxide fuel cells, and catalysts, whose functionalities rely on the concentration and distribution of charged point defects.
Dynamic mechanical behavior of a Ti{sub 50}Zr{sub 20}Nb{sub 12}Cu{sub 5}Be{sub 13} bulk metallic glass composite was investigated using mechanical spectroscopy in both temperature and frequency domains. Storage modulus G′ and loss modulus G″ are determined by temperature, and three distinct regions corresponding to different states in the bulk metallic glass composite are characterized. Physical parameters, such as atomic mobility and correlation factor χ, are introduced to analyze dynamic mechanical behavior of the bulk metallic glass composite in the framework of quasi-point defects (QPD) model. The experimental results are in good agreement with the prediction of QPD model.
While metallic fuels have a long history of reactor use, their fundamental physical and thermodynamic properties are not well understood. Many metallic nuclear fuels are body-centered cubic alloys of uranium that swell under fission conditions, creating fission product gases such as helium, xenon and krypton. In this paper, helium, xenon, and krypton point defects are investigated in the a and ? phases of metallic uranium using first principles calculations. A density functional theory (DFT) framework is utilized with projector augmented-wave (PAW) pseudopotentials. Formation and incorporation energies of He, Xe, and Kr are calculated at various defect positions for the prediction of fission gas behavior in uranium. In most cases, defect energies follow a size effect, with helium incorporation and formation energies being the smallest. The most likely position for the larger Xe and Kr atoms in uranium is the substitutional site. Helium atoms are likely to be found in a wide variety of defect positions due to the comparable formation energies of all defect configurations analyzed. This is the first detailed study of the stability and incorporation of fission gases in uranium.
The authors report on the growth mechanism of ZnO homoepitaxy at the low-temperature range of 500 deg. C, which is unavailable to obtain high-quality ZnO films in heteroepitaxy. One typical set of ZnO films were grown on (0001) ZnO substrates by molecular-beam epitaxy: a standard structure without buffer and two buffered structures with high-temperature (HT) homobuffer and low-temperature (LT) homobuffer. As a result, the LT homobuffered structure had the outstanding material properties: the surface roughness is 0.9 nm, the full width at half maximum of x-ray rocking curve is 13 arcsec, and the emission linewidth of donor-bound excitons is 2.4 meV. In terms of the theoretical interpretation of the experimentally obtained electron mobilities, it was found that the LT homobuffered structure suffers less from the dislocation scattering and the ionized-impurity scattering compared to the HT homobuffered structure. It is proposed that, in the ZnO low-temperature homoepitaxy, the LT homobuffer plays a key role in inducing the complete termination of dislocations in the homointerface and suppressing the outdiffusion of contaminants and point defects on the ZnO surface, which results in the formation of smooth wetting layer on the homointerface.
It is found that the implantation of silicon with oxygen ions and subsequent annealing at high temperatures are accompanied by the formation of electrically active donor centers and by the p-n conversion of the conductivity of silicon. The concentration and spatial distribution of these centers depend on the annealing temperature. The results are accounted for by the interaction of oxygen atoms with intrinsic point defects formed upon the annealing of implantation damages.
This letter performed polarized microscopic laser Raman scattering spectroscopy on the curved edges of transferred epitaxial graphene on SiO{sub 2}/Si. The intensity ratio between the parallel and perpendicular polarized D band is evolved, providing a spectroscopy-based technique to probe the atomic-scale edge structures in graphene. A detailed analysis procedure for non-ideal disordered curved edges of graphene is developed combining the atomic-scale zigzag and armchair edge structures along with some point defects. These results could provide valuable information of the realistic edges of graphene at the atomic-scale that can strongly influence the performance of graphene-based nanodevices.
The method of scanning Kelvin-probe microscopy is used to show that the effect of triboelectrification is observed when the tip of an atomic-force microscope interacts with the surface of n-GaAs epitaxial layers. The sign of the change in the potential indicates that the sample surface after triboelectrification becomes more negative. The observed specific features of the phenomena can be attributed to the thermally activated generation of point defects in the vicinity of the sample surface due to deformation caused by the tip.
We report a phenomenological model of atomic weight, lattice constant, temperature, and grain size to calculate the high-temperature lattice thermal conductivity of nanograined solid solutions. The theoretical treatment developed here is reasonably consistent with the experimental results of n-type MNiSn and p-type MCoSb alloys, where M is the combination of Hf, Zr, and Ti. For disordered half-Heusler alloys with moderated grain sizes, we predict that the reduction in lattice thermal conductivity due to grain boundary scattering is independent of the scattering parameter, which characterizes the phonon scattering cross section of point defects. In addition, the lattice thermal conductivity falls off with temperature as T{sup –1∕2} around the Debye temperature.
This paper presents an extensive investigation of the deep levels related to non-radiative recombination in InGaN/GaN light-emitting diodes (LEDs). The study is based on combined optical and deep-level transient spectroscopy measurements, carried out on LEDs with identical structure and with different values of the non-radiative recombination coefficient. Experimental data lead to the following, relevant, results: (i) LEDs with a high non-radiative recombination coefficient have a higher concentration of a trap (labeled as “e{sub 2}”) with an activation energy of 0.7 eV, which is supposed to be located close to/within the active region; (ii) measurements carried out with varying filling pulse duration suggest that this deep level behaves as a point-defect/dislocation complex. The Arrhenius plot of this deep level is critically compared with the previous literature reports, to identify its physical origin.
Rational design and optimization of efficient photovoltaics requires fundamental knowledge of both the materials properties of the individual components and the conduction and valence band alignments at the materials interfaces. Efficient collection of electrons photogenerated in the absorber material requires a small or zero conduction band offset at both the absorber/n-type semiconductor and the n-type semiconductor/electrode interfaces. Negative conduction band offsets result in an energy barrier to electron injection, while large positive conduction band offsets (a “cliff” arrangement) result in too much energy lost during injection. However, it is difficult to predict heterojunction band offsets from bulk materials properties. Experimental band alignments of semiconductor heterojunctions rarely conform to the Anderson model,1 which assumes the band alignments are determined solely by differences in the electron affinity of the two semiconductors. Chemical bonds at the heterojunction interface give rise to an interfacial dipole which influences the interfacial band alignment. Thus, the complex interplay between electron affinity differences, Fermi level matching, interface-induced gap states, and band bending determine heterojunction band alignments.2-5 Band alignments can also be modified by doping, point defects, or control of non-stoichiometry at the interface; since these parameters can be affected by processing conditions, they offer a mechanism to modify the band alignments of a given heterojunction system.
The specific features of oxygen dissolution in CdS using the example of single crystals grown by the gas-transport method with deviations from stoichiometry at 1100°C are considered. The effect of various types of intrinsic point defects in crystals of different composition on the form in the presence of oxygen is analyzed. It is shown that the most stable composition thermodynamically is that corresponding to nonstoichiometric “self-activated cadmium sulphide” stabilized with oxygen.