Search results for "surface layer"
showing 10 items of 72 documents
Comparative ab initio calculations of SrTiO3 and CaTiO3 polar (111) surfaces
2012
We present the results of calculations of SrTiO3 and CaTiO3 polar (111) surface relaxations, rumplings, energetics, optical band gaps, and charge distributions using the ab initio code CRYSTAL and a hybrid description of exchange and correlation. We have calculated the surface relaxation of the two possible terminations (Ti and SrO3 or CaO3) of the SrTiO3 and CaTiO3 (111) surfaces. According to our calculations, atoms of the first surface layer relax inwards for Ti-, SrO3-, and CaO3-terminated (111) surfaces of both materials. The only exception is outward relaxation of the SrO3-terminated SrTiO3 (111) surface upper layer Sr atom. For both Ti-terminated SrTiO3 and CaTiO3 (111) surfaces our …
The Instability of the NbTe2 Surface Structure
2002
Low energy electron diffraction from clean NbTe 2 surfaces shows very diffuse reflections. The effect is attributed to an anisotropic heating of the irradiated Te-Nb-Te surface layer. Diffraction patterns for electron energies below 90 eV correspond to an overlapped contribution from numerous domains, belonging to three orientational variants. Electrons of higher energies stabilize the parent high-temperature CdI 2 structure. A similar effect is observed during scanning tunneling microscopy, where the expected surface corrugation is usually lost for tunneling currents of a few ten nA.
Impact of Noah-LSM Parameterizations on WRF Mesoscale Simulations: Case Study of Prevailing Summer Atmospheric Conditions over a Typical Semi-Arid Re…
2021
The current study evaluates the ability of the Weather Research and Forecasting Model (WRF) to forecast surface energy fluxes over a region in Eastern Spain. Focusing on the sensitivity of the model to Land Surface Model (LSM) parameterizations, we compare the simulations provided by the original Noah LSM and the Noah LSM with multiple physics options (Noah-MP). Furthermore, we assess the WRF sensitivity to different Noah-MP physics schemes, namely the calculation of canopy stomatal resistance (OPT_CRS), the soil moisture factor for stomatal resistance (OPT_BTR), and the surface layer drag coefficient (OPT_SFC). It has been found that these physics options strongly affect the energy partiti…
Ab initio simulations on AgCl(111) surface and AgCl(111)/α-Al2O3(0001) interface
2005
The defect chemistry and ionic transport properties of the AgCl(111)/α-Al 2 O 3 (0001) interface were consid by using ab initio slab calculations. These calculations were performed in the framework of plane-wave basis combined with the density functional theory (DFT), as implemented into the VASP computer code, and Gaus basis set combined with the Hartree-Fock method (CRYSTAL-98 code). We analyze the electron density distribu on the interface and the electrostatic potential distribution near the AgCl surface. The size of the silver ion is great to enter the corundum surface layer and to create excess silver ions in this way. This is in agreement the experiments on heterogeneous doping of Ag…
Changes of Structure and Physical-Mechanical Properties in Alloy Steels Thermochemically Treated by Plasma Nitriding
2021
Plasma nitriding is a method of surface modification using a glow discharge technology to introduce nitrogen into the surface of a metal, which subsequently diffuses into the material. The main advantages of plasma nitriding over conventional nitriding processes are: reduced cycle time, controlled growth of the surface layer, elimination of white layer, reduced distortion, no need of finishing, pore-free surfaces and mechanical masks instead of copper plating. The process is especially suitable for complex parts that are intensively solicited by wear, fatigue, contact pressure, shocks, possibly also to corrosion. It is applied in order to bring the metallic products in a state favourable fr…
Kinetics of phase transitions in vitreous chalcogenide semiconductors AsxSe100m-x-yBiyas studied by the differential thermal analysis and exoelectron…
2011
Kinetics of glass transition (retrification) in chalcogenide semiconductors AsxSe100-x-yBy (x = 20 or 30, and y = 0 and 1) has been investigated by parallel differential thermal analysis (DTA) and exoelectron emission (EEE) measurements. EEE is a surface effect accompanying the structural transformations in the surface layer, whereas the DTA technique gives information about the transformations occurring in the volume of the sample. Temperature dependencies of the DTA signal and of the EEE intensity have been determined and the values of the activation energy for both the volume and the surface retrification have been determined by the Ozawa method for each of the four investigated material…
Procesos fluviales en lechos con materiales gruesos
2013
Fluvíal processes ingravel-bed rívers. The bedload transport processes ingravel-bed rívers are not very known. The two most frequent features that characterize these rívers are the presence of a scour layer and the pavement. The coarse surface layer causes a great resistance to flow in gravel-bed rívers. So, flow resítance equations for computing average velocity can be applíed.
XPS study of leached glass surfaces
1990
Abstract By use of a special deconvolution algorithm, it was possible to decompose the XPS O 1s signal into several components reflecting different oxygen bonds. The influence of exposure in vacuo, environmental atmosphere, distilled water, and in a polish solution as corrosive media on the surface of different glasses has been studied. The O 1s signals of fused silica, Na 2 O· n SiO 2 glasses, a BaO·SiO 2 and a BaOB 2 O 3 SiO 2 glass (Schott SK 16) were analyzed. On the glass surfaces, leached layers were formed and analyzed qualitatively and semiquantitatively by XPS and optical and infrared methods. As a reference, virgin surfaces of samples broken in ultrahigh vacuum have been used. T…
Size and Surface Chemistry Tuning of Silicon Carbide Nanoparticles.
2017
International audience; Chemical transformations on the surface of commercially available 3C-SiC nanoparticles were studied by means of FTIR, XPS, and temperature-programmed desorption mass spectrometry methods. Thermal oxidation of SiC NPs resulted in the formation of a hydroxylated SiO2 surface layer with C3Si–H and CHx groups over the SiO2/SiC interface. Controllable oxidation followed by oxide dissolution in HF or KOH solution allowed the SiC NPs size tuning from 17 to 9 nm. Oxide-free SiC surfaces, terminated by hydroxyls and C3Si–H groups, can be efficiently functionalized by alkenes under thermal or photochemical initiation. Treatment of SiC NPs by HF/HNO3 mixture produces a carbon-e…
Two-step impact of Amphotericin B (AmB) on lipid membranes: ESR experiment and computer simulations.
2013
In this study, the electron spin resonance (ESR) method was used to examine the effect of Amphotericin B (AmB) molecules on the fluidity of model membranes made of dipalmitoylphosphatidylcholine (DPPC). The changes occurring under increased AmB concentrations in the spectroscopic parameters of spin probes placed in liposomes were determined. Three probes were used, penetrating the membrane at different depths which allowed the changes in its fluidity to be found in the transverse section. A computer model of the surface layer of membrane, with AmB admixture, was developed and subjected to computer simulation. The effect of changing concentration of the admixture on the binding energy in the…