Search results for " defect"
showing 10 items of 767 documents
Vibronic structures in the visible luminescence of silica nanoparticles
2014
Time resolved photoluminescence investigation in air and in vacuum atmosphere of the visible luminescence related to silica surface defects is here reported. Two contributions can be singled out: one, observed both in air and in vacuum, is the well-known blue band, peaked around 2.8 eV decaying in ∼5 ns; the other, only observed in vacuum, is a structured emission in the violet range characterized by two vibronic progressions spaced 1370 cm−1 and 360 cm−1 decaying in ∼100 ns. In contrast with previous attribution, the well distinguishable spectroscopic properties together with the observation of the effects induced by the interaction with nitrogen allow to state that the emission bands orig…
Sidebands in Optically Detected Magnetic Resonance Signals of Nitrogen Vacancy Centers in Diamond
2013
We study features in the optically detected magnetic resonance (ODMR) signals associated with negatively charged nitrogen-vacancy (NV) centers coupled to other paramagnetic impurities in diamond. Our results are important for understanding ODMR line shapes and for optimization of devices based on NV centers. We determine the origins of several side features to the unperturbed NV magnetic resonance by studying their magnetic field and microwave power dependences. Side resonances separated by around 130 MHz are due to hyperfine coupling between NV centers and nearest-neighbor C-13 nuclear spins. Side resonances separated by approximately {40, 260, 300} MHz are found to originate from simultan…
Investigation of Solid State Diffusion Processes Involved in the Zinc Oxide Sulfidation Reaction
2016
Sulfidation of undoped and aluminum doped zinc oxide materials has been performed by TGA under a H2S atmosphere in order to evaluate the impact of the doping element on sulfidation reaction kinetics and mechanism. The presence of aluminum seems to slow-down the reaction kinetics. This phenomenon might be explained by a modification of the solid state diffusion processes involved in ZnO sulfidation reaction and the related ZnS outward growth, assuming the presence of aluminum atoms inside ZnO and ZnS phases. In order to determine solid state diffusion mechanisms controlling the reaction kinetics, molecular dynamics simulations were performed using a Coulomb-Buckingham potential. Firstly, the…
A theoretical investigation on the Cd doping of Cu-depleted CuInSe<inf>2</inf> materials
2011
Because of their outstanding characteristics and affordable price, polycrystalline thin film solar cells based on CuIn 1−x Ga x Se 2 (CIGS) absorber layer have emerged to be one of the most promising materials for photovoltaic applications [1–2]. To further enhance the efficiency of these solar cells much effort is spent on the in-depth investigation of the production methods. However, the effect of structural defects and dopants upon the macroscopic properties and morphology of epitaxially grown CIGS films is not yet fully understood [3]. More importantly, it is well established that the best cells can be prepared by growing the CIGS absorber layer under Cu-poor conditions [4]. Thus, it is…
Ab initio simulations on Frenkel pairs of radiation defects in corundum
2015
Large scale first principles periodic calculations based on the density functional theory within the localized atomic orbital approach (DFT-LCAO) using the hybrid exchange- correlation potential B3PW have been performed in order to study the structural and electronic properties of radiation-induced Frenkel pairs Oi+VO in corundum crystal. As an initial approach, we have used conventional 2x2x1 supercell for defective α-Al2O3 lattice containing 120 atoms. After relaxation of the ideal supercell structure, the optimized doi-vo distance has been found to be ~4.5 A while the formation energy of Frenkel pair has achieved 11.7 eV. The interstitial Oi atom, both single and a component of Oi+VO pai…
First principles calculations of SrZrO3 bulk and ZrO2-terminated (001) surface F centers
2016
Abstract Using a supercell model and B3PW hybrid exchange-correlation functional in the framework of the density functional theory (DFT), as it is implemented in the CRYSTAL computer code, we performed ab initio calculations for the F -center located in the SrZrO 3 bulk and on the ZrO 2 -terminated (001) surface. According to the results of performed relaxation of atoms around the defect, two nearest Zr and four Sr atoms are repulsed, but all oxygen atoms are attracted towards both, the bulk and (001) surface F -center. The displacement magnitudes of atoms surrounding the bulk F -center are smaller than around the (001) surface F -center. The B3PW calculated SrZrO 3 bulk optical band gap (5…
Battery characterization via eddy-current imaging with nitrogen-vacancy centers in diamond
2021
Sensitive and accurate diagnostic technologies with magnetic sensors are of great importance for identifying and localizing defects of rechargeable solid batteries in a noninvasive detection. We demonstrate a microwave-free AC magnetometry method with negatively charged NV centers in diamond based on a cross-relaxation feature between NV centers and individual substitutional nitrogen (P1) centers occurring at 51.2 mT. We apply the technique to non-destructive solid-state battery imaging. By detecting the eddy-current-induced magnetic field of the battery, we distinguish a defect on the external electrode and identify structural anomalies within the battery body. The achieved spatial resolut…
Monte carlo studies of phase transitions in polymer blends and block copolymer melts
1994
The unmixing transition of both symmetrical polymer blends AB (i.e. chain lengthsNA=NB=N) and asymmetrical ones (NB/NA=2,3) is studied by large-scale Monte Carlo simulations of the bond fluctuation model. Combination of semi-grand-canonical simulation techniques, «histogram reweighting» and finitesize scaling allows an accurate location of the coexistence curve in the critical region. The variation of the critical temperature with chain length (N) is studied and compared to theoretical predictions. For the symmetrical case, use of chain lengths up toN=512 allows a rough estimation of crossover scaling functions for the crossover from Ising to mean-field exponents. The order-disorder transit…
Improved Bone Regeneration Using Biodegradable Polybutylene Succinate Artificial Scaffold in a Rabbit Model
2022
The treatment of extensive bone loss represents a great challenge for orthopaedic and reconstructive surgery. Most of the time, those treatments consist of multiple-stage surgeries over a prolonged period, pose significant infectious risks and carry the possibility of rejection. In this study, we investigated if the use of a polybutylene succinate (PBS) micro-fibrillar scaffold may improve bone regeneration in these procedures. In an in vivo rabbit model, the healing of two calvarial bone defects was studied. One defect was left to heal spontaneously while the other was treated with a PBS scaffold. Computed tomography (CT) scans, histological and immunohistochemical analyses were performed …
The mechanically-based approach to 3D non-local linear elasticity theory: Long-range central interactions
2010
Abstract This paper presents the generalization to a three-dimensional (3D) case of a mechanically-based approach to non-local elasticity theory, recently proposed by the authors in a one-dimensional (1D) case. The proposed model assumes that the equilibrium of a volume element is attained by contact forces between adjacent elements and by long-range forces exerted by non-adjacent elements. Specifically, the long-range forces are modelled as central body forces depending on the relative displacement between the centroids of the volume elements, measured along the line connecting the centroids. Further, the long-range forces are assumed to be proportional to a proper, material-dependent, dis…