Search results for "Vacancy defect"

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…

Nonlinear pressure dependence of the direct band gap in adamantine ordered-vacancy compounds

2010

A strong nonlinear pressure dependence of the optical absorption edge has been measured in defect chalcopyrites CdGa{sub 2}Se{sub 4} and HgGa{sub 2}Se{sub 4}. The behavior is due to the nonlinear pressure dependence of the direct band-gap energy in these compounds as confirmed by ab initio calculations. Our calculations for CdGa{sub 2}Se{sub 4}, HgGa{sub 2}Se{sub 4} and monoclinic {beta}-Ga{sub 2}Se{sub 3} provide evidence that the nonlinear pressure dependence of the direct band-gap energy is a general feature of adamantine ordered-vacancy compounds irrespective of their composition and crystalline structure. The nonlinear behavior is due to a conduction band anticrossing at the {Gamma} po…

Escape of Supercritical-CO2 Fluids Trapped in Calcite Nano-metric Pores

2019

Flow of supercritical CO2-bearing fluids through a rock is a fundamental phenomenon which acts upon a great many geological processes ranging from seismic activity to formation of ore deposits. Atomic Force Microscopy scanning experiments allowed us to infer movement of supercritical CO2-bearing fluids through calcite crystals and relate it to natural decrepitation of nanoscale fluid inclusions. Calculated velocities exceed the rate of diffusion predicated via current vacancy models by several orders of magnitude implying that CO2-rich fluid movement through micro and nano-pore space may presently be greatly underestimated.

<title>Spatial correlation of latent image centers active in photostimulable luminescence of irradiated doped alkali halides</title>

2001

Changes in the photostimulated luminescence (PSL) spectrum of an electron irradiated KBr:Tl single crystal in relation to the A-luminescence spectrum upon direct activator ion excitation in the A-absorption band (AL) are found. Based on the view about the spatial correlation between F and activator hole centers, it is suggested that anion vacancy is an additional perturbing factor fot he activator (Tl+) excited (p-electron) state which is already subject to the dynamical Jahn-Teller effect. Dependences of the PSL efficiency on activator (In+) concentration in KBr:In samples irradiated by UV-light (6.30-6.45 eV), X-rays (30 keV or electrons (5.6 keV), are compared. The possible role of 6.45 …

Calculations of F centers in KNbO 3 ferroelectric crystals

1997

Semi-empirical method of the intermediate neglect of the differential overlap (INDO) combined with the supercell model is applied to the calculations of the F center optical properties in ferroelectric KNbO 3 perovskite crystals. It is shown that two electrons of the defect are weakly localized inside the O vacancy, unlike similar defects in ionic alkali halides, but are considerably spread over two nearest Nb atoms. For the orthorhombic phase stable at room temperatures three absorption bands are predicted to be at 2.72 eV, 3.04 eV and 3.11 eV, respectively. The first energy is close to the band at 2.7 eV observed in electron- irradiated crystals. In the high temperature, cubic phase only …

Magnetometry with Nitrogen-Vacancy Centers in Diamond

2016

This chapter covers magnetic sensing with nitrogen-vacancy (NV) defect centers in diamond. The NV center fundamentals are introduced and NV optically detected magnetic resonance techniques for dc and ac magnetic sensing are summarized. After reviewing some successful sensing applications, the advantages for using NV magnetometry, as well as some ongoing challenges, are enumerated.

Energy loss and fluence dependency of swift‐ion‐induced hardening in LiF

2005

The depth profiles of the hardening effects of LiF irradiated with swift Au, Pb, Bi, Kr, Ni and S ions of MeV-GeV energy have been studied as a function of ion penetration depth. For all projectiles, the hardness increases scaling with the range of ions and depending on ion fluence and energy loss. Heavy ions (Au, Pb, Bi), for which the energy loss noticeably exceeds the threshold of about 10 keV/nm for severe track core damage, cause uniform increase of hardness in the entire irradiated layer. For irradiations with lighter S, Ni, Kr ions, the hardening displays strong depth dependence. Ion-induced hardening is related to pinning of dislocations by defect aggregates (possibly small Li collo…

A method for detecting vacancy diffusion in molecular dynamics

1992

Ab initio modelling of UN grain boundary interfaces

2012

The uranium mononitride (UN) is a material considered as a promising candidate for Generation-IV nuclear reactor fuels. Unfortunately, oxygen in air affects UN fuel performance and stability. Therefore, it is necessary to understand the mechanism of oxygen adsorption and further UN oxidation in the bulk and at surface. Recently, we performed a detailed study on oxygen interaction with UN surface using density functional theory (DFT) calculations. We were able to identify an atomistic mechanism of UN surface oxidation consisting of several important steps, starting with the oxygen molecule dissociation and finishing with oxygen atom incorporation into vacancies on the surface. However, in re…