Search results for "MT"
showing 10 items of 2759 documents
Quantum Monte Carlo study of high pressure solid molecular hydrogen
2013
We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground state phase diagram of solid molecular hydrogen and examine the stability of the most important insulating phases relative to metallic crystalline molecular hydrogen. We develop a new method to account for finite-size errors by combining the use of twist-averaged boundary conditions with corrections obtained using the Kwee-Zhang-Krakauer (KZK) functional in density functional theory. To study band-gap closure and find the metallization pressure, we perform accurate quasi-particle many-body calculations using the $GW$ method. In the static approximation, our DMC simulations indicate a transition from the insulating…
Nd:YAG laser induced E′ centers probed by in situ absorption measurements
2005
We investigated various types of commercial silica irradiated with a pulsed Nd:YAG laser radiation (4.66 eV), with exposure time ranging up to 10000 s. Transient E' centers were probed in situ by measuring the amplitude of the optical absorption band at 5.8 eV (due to E' centers) both during and after irradiation. The laser-induced absorption is observed only in natural samples, whereas the synthetic materials exhibit high toughness to radiation effect. The reported results evidence that the kinetics of E' centers is influenced by their reaction with diffusing molecular hydrogen H2 made available by dimerization of radiolytic H0.
Stability of E' centers induced by 4.7eV laser radiation in SiO2
2007
The kinetics of E' centers (silicon dangling bonds) induced by 4.7eV pulsed laser irradiation in dry fused silica was investigated by in situ optical absorption spectroscopy. The stability of the defects, conditioned by reaction with mobile hydrogen of radiolytic origin, is discussed and compared to results of similar experiments performed on wet fused silica. A portion of E' and hydrogen are most likely generated by laser-induced breaking of Si-H precursors, while an additional fraction of the paramagnetic centers arise from another formation mechanism. Both typologies of E' participate to the reaction with H_2 leading to the post-irradiation decay of the defects. This annealing process is…
The Observation of Formation and Annihilation of Solitons and Standing Strain Wave Superstructures in a Two-Dimensional Colloidal Crystal
2008
Confining a colloidal crystal within a long narrow channel produced by two parallel walls can be used to impose a meso-scale superstructure of a predominantly mechanical elastic character [Chui et al., EPL 2008, 83, 58004]. When the crystal is compressed in the direction perpendicular to the walls, we obtain a structural transition when the number of rows of particles parallel to the walls decreases by one. All the particles of this vanishing row are distributed throughout the crystal. If the confining walls are structured (say with a corrugation along the length of the walls), then these extra particles are distributed neither uniformly nor randomly; rather, defect structures are created a…
Structural relaxation of E_gamma centers in amorphous silica
2002
We report experimental evidence of the existence of two variants of the E' gamma centers induced in silica by gamma rays at room temperature. The two variants are distinguishable by the fine features of their line shapes in paramagnetic resonance spectra. These features suggest that the two E' gamma differ for their topology. We find a thermally induced interconversion between the centers with an activation energy of about 34 meV. Hints are also found for the existence of a structural configuration of minimum energy and of a metastable state.
Optical and dielectric properties of MoO 3 nanosheets for van der Waals heterostructures
2021
Two-dimensional (2D) insulators are a key element in the design and fabrication of van der Waals heterostructures. They are vital as transparent dielectric spacers whose thickness can influence both the photonic, electronic, and optoelectronic properties of 2D devices. Simultaneously, they provide protection of the active layers in the heterostructure. For these critical roles, hexagonal Boron Nitride (hBN) is the dominant choice due to its large bandgap, atomic flatness, low defect density, and encapsulation properties. However, the broad catalogue of 2D insulators offers exciting opportunities to replace hBN in certain applications that require transparent thin layers with additional opti…
Macroscopic equations of motion for two-phase flow in porous media
1998
The established macroscopic equations of motion for two phase immiscible displacement in porous media are known to be physically incomplete because they do not contain the surface tension and surface areas governing capillary phenomena. Therefore a more general system of macroscopic equations is derived here which incorporates the spatiotemporal variation of interfacial energies. These equations are based on the theory of mixtures in macroscopic continuum mechanics. They include wetting phenomena through surface tensions instead of the traditional use of capillary pressure functions. Relative permeabilities can be identified in this approach which exhibit a complex dependence on the state v…
Fluctuating Interfaces in Liquid Crystals
2008
We review and compare recent work on the properties of fluctuating interfaces between nematic and isotropic liquid-crystalline phases. Molecular dynamics and Monte Carlo simulations have been carried out for systems of ellipsoids and hard rods with aspect ratio 15:1, and the fluctuation spectrum of interface positions (the capillary wave spectrum) has been analyzed. In addition, the capillary wave spectrum has been calculated analytically within the Landau-de Gennes theory. The theory predicts that the interfacial fluctuations can be described in terms of a wave vector dependent interfacial tension, which is anisotropic at small wavelengths (stiff director regime) and becomes isotropic at l…
Parallelization of Cellular Automata for Surface Reactions
2002
We present a parallel implementation of cellular automata to simulate chemical reactions on surfaces. The scaling of the computer time with the number of processors for this parallel implementation is quite close to the ideal T/P, where T is the computer time used for one single processor and P the number of processors. Two examples are presented to test the algorithm, the simple A+B->0 model and a realistic model for CO oxidation on Pt(110). By using large parallel simulations, it is possible to derive scaling laws which allow us to extrapolate to even larger system sizes and faster diffusion coefficients allowing us to make direct comparisons with experiments.
Bleaching of optical activity induced by UV Laser exposure in natural silica
2004
We report experimental data on two types of natural silica, differing for their OH content, irradiated with UV photons (4.66 eV) from a pulsed Nd:YAG laser. Irradiation induces a reduction of the absorption band at 5.12eV and of the associated emissions at 3.14eV and 4.28eV, ascribed to twofold coordinated Ge (=Ge'') centers pre-existing in our samples. The bleaching is mainly due to the post-irradiation conversion of =Ge'' into the paramagnetic H(II) center via trapping of a H atom. Comparison with literature data points out the peculiarities of silica with a low Ge concentration as regards UV induced transformations.