First-principle study on the surface atomic relaxation properties of sphalerite

The surface properties of sphalerite (ZnS) were theoretically investigated using first principle calculations based on the density functional theory (DFT). DFT results indicate that both the (110) and the (220) surfaces of sphalerite undergo surface atom relaxation after geometry optimization, which results in a considerable distortion of the surface region. In the normal direction, i.e., perpendicular to the surface, S atoms in the first surface layer move outward from the bulk (d₁), whereas Zn atoms move toward the bulk (d₂), forming an S-enriched surface. The values of these displacements are 0.003 nm for d₁ and 0.021 nm for d₂ on the (110) surface, and 0.002 nm for d₁ and 0.011 nm for d₂ on the (220) surface. Such a relaxation process is visually interpreted through the qualitative analysis of molecular mechanics. X-ray photoelectron spectroscopic (XPS) analysis provides the evidence for the S-enriched surface. A polysulphide (S_n2-) surface layer with a binding energy of 163.21 eV is formed on the surface of sphalerite after its grinding under ambient atmosphere. This S-enriched surface and the S_n2- surface layer have important influence on the flotation properties of sphalerite.     

Influence of PPCA inhibitor on CaCO3 scale surface deposition and bulk precipitation at elevated temperature

Scale formation is a serious and costly problem encountered in the oil and gas industry. Polyphosphinocarboxylic acid (PPCA) is a common commercial organic scale inhibitor used in the oil and gas industry which is normally referred to a nucleation inhibitor. In this paper, the effect of PPCA on calcium carbonate scale is studied systematically and some new insights into the mechanisms of PPCA inhibition are given. Traditionally, the studies of scale formation and inhibition have focused on bulk precipitation or surface deposition. Few studies have focused on the difference between surface deposition and bulk precipitation processes. In this paper, the effect of PPCA inhibitor on calcium carbonate scale formation is studied both in the bulk solution and on the metal surface in supersaturated scale formation solutions which represent typical waters encountered in oil and gas production. It is clear that PPCA inhibits both bulk precipitation and surface deposition but to a different degree. At 4 ppm PPCA, the inhibition efficiency of surface deposition is greater than the inhibition efficiency of bulk precipitation. It is assumed that the inhibitor film formed on the metal surface at the highest concentration of PPCA (4 ppm) prevent the adsorption of scale crystals on the metal surface. In addition, PPCA suppresses aragonite and calcite crystal formation and results in the least stable vaterite crystal dominating the scale.     

Magnetic and dielectric properties of low temperature fired ferrite/ceramic composite materials

The self-interstitial atoms in silicon generated by the bulk surface oxidation diffuse into the bulk inside and affect the phenomena such as the diffusions and the stacking faults.The generation rate of self-interstitials(R_(gen)) depends on theωpower of the oxidation film growth rate dX_0/dt.The physical quantityωis important to understand the material science relevant to self-interstitials in the silicon crystal.However,the conclusiveωvalue is not reported,although variousωvalues to control the generat...     

Theoretical calculations on the atomic and electronic structure of β-SiC(110) surface

We present a theoretical calculation of the atomic and electronic structure of β-SiC and its non-polar (110) surface using the full potential linear augmented plane wave (FPLAPW) approach. The calculated lattice constant and bulk modulus of β-SiC crystal are in excellent agreement with experimental data. The atomic and electronic structure of β-SiC(110) surface has been calculated by employing the slab and supercell model. It is found that the surface is characterized by a top-layer bond-length-contracting rotation relaxation in which the Si-surface atom moves closer towards the substrate while the C-surface atom moves outward. This relaxation is analogous to that of Ⅲ-Ⅴ semiconductor surface. The driving mechanism for this atomic rearrangement is that the Si atom tends to a planar sp²-like bonding situation with its three N neighbors and the N atom tends to a p³-like bonding with its three Si neighbors. Furthermore, surface relaxation induces the change from metallic to semiconducting characterization.     

First-principles Study of the Au surfactant on the growth of Zn vacancies in ZnO nanostructures

Influence of Au surfactant on the growth of Zn atom vacancies in ZnO nanostructures has been investigated by using first-principles slab calculations based on density functional theory.The adsorption of Au atoms on the Zn-terminated (0001)polar surface with a (2×2)surface unit cell is studied by using a standard supercell model.It is found that (1)the binding energies of Au atoms on (0001)-Zn increase and the most stable position of the Au atom is invariable; (2)on the (0001)surface,the preferred sites for Zn atom vacancy are on the first layer of Zn atoms; (3)Under the Au surfactant,the Zn atom vacancies become more difficult to form.     

Change of precipitation intensity spectra at different spatial scales under warming conditions

The long-term change of the whole spectra of precipitation intensity in China is examined using observed daily data recorded at 477 surface stations for the period from 1961 to 2008. The results show a spatially coherent decrease of trace precipitation despite different reduction magnitudes among the regions. For measurable precipitation, significant regional and seasonal characteristics are observed. In autumn, the whole measurable precipitation decreased over Eastern China (east of 98°E). In summer and winter, a significant increase of heavy precipitation and decrease of light precipitation are detected south of Eastern China. In Western China, measurable precipitation is found to have increased in all four seasons. Composite analysis reveals a quasi-linear relationship between increasing surface temperature and precipitation on a global scale. The responses of precipitation at different intensities to the increased temperature are distinct, with a significant spectra-shifting from light to heavy precipitation. Compared with precipitation over the ocean, the amplification of heavy precipitation over land is relatively less, most likely constrained by the limited water supply. The response of regional precipitation to global warming shows greater uncertainties compared with those on the global scale, perhaps due to interference by more complex topography and land cover, as well as human activities, among other factors.     

Dependence of Softness on Fabric Surface Quality and Compressibility

The term ＂softness＂ is loosely used to describe the physical as well as sensory attributes of fabric and other textiles, and several psychophysicai evaluation methods as well as its predicting equations exist. However, the information for physiological mechanism of fabric softness is lack. To explain the blomechauical and the potential neurophysiologicai phecnomenon for exploring fabric softness, accompanying to the procedures in manual exploration for softness and the anatomical multllayor structures of human finer, a contact finite dement （FE） model between finger and fabric is made to conduct an active contact analysis. In present FE model, the effect of surface friction index, compression modulus, Poisson＇s ratio of fabric on softness dlscrimination is Investigated. The interests are in the contributlons of these fabric property variables to contact area, Interracial friction shear stress and contact pressure distributions, which arc significant cognitive variables or stimulus parameters in peripheral neural levels. The mechanistic data for fabric specimens indicates that the basis for the perception of softness of flexible and bulk fabric is likely on the spatial variation of pressure on the skin （or, equivalently the skin displacement and its derivatives） resulting from surface friction phenomenon and compression property of fabric. In present model, however, the effect of Poisson＇s ratio on the total force exerted by fingertip is not significant statistically. Therefore, compression modulus of fabric is, not the only underlying physical variable accounting for peripheral neural response, and also the surface friction phenomenon plays an important role in feeltouch softness of fabric, i.e. the compressibility and surface properties of fabric arc the necessary physical variables involved for the haptic rendering of its softness.     

XANES analysis of tribochemical and thermal films generating from some organic polysulfides

X-ray absorption near edge structure (XANES) spectroscopy has been firstly used to characterize the chemical nature of tribochemical and thermal films generated from alkyl, benzyl and acyl-containing organic polysulfides. It has been found that the thermal films generated from these polysulfides are mainly composed of FeSO4, and alkyl disulfides also exist in the subsurface and bulk of thermal films generated from acyl-containing polysulfides. Under tribochemical conditions, the composition of film is dependent on the molecular structure of the additives. Namely, the tribochemical film generated from alkyl polysulfide is composed of alkyl disulfide in the out surface, a mixture of FeSO4, FeS2 and sulfoxide in the subsurface, and FeSO4 in the bulk; the composition of the tribochemical film for benzyl polysulfide consists of FeSO4 in the out surface, while the composition in subsurface and bulk is the same as the alkyl polysulfide. For acyl-containing polysulfides, the tribochemical films consist of alkyl disulfide in the out surface, and FeS2 in the subsurface and bulk.     

Modeling of Mechanical Behavior of Fractal Rock Joint

The present study shows that naturally developed fracture surfaces in rocks display the properties of self-affine fractals. Surface roughness can be quantitatively characterized by fractal dimension D and the intercept A on the log-log plot of variance: the former describes the irregularity and the later is statistically analogues to the slopes of asperities. In order to confirm the effects of these fractal parameters on the properties and mechanical behavior of rock joints, which have been observed in experiments under both normal and shear loadings, a theoretic model of rock joint is proposed on the basis of contact mechanics. The shape of asperity at contact is assumed to have a sinusoidal form in its representative scale r_c with fractal dimension D and the intercept A. The model considers different local contact mechanisms, such as elastic deformation, frictional sliding and tensile fracture of the asperity. The empirical evolution law of surface damage developed in experiment is implemented into the model to up-date geometry of asperity in loading history. The effects of surface roughness characterized by D, A and r_c on normal and shear deformation of rock joint have been elaborated.     

Effect of alloying elements on magnesium alloy damping capacities at room temperature

Alloying is a good approach to increasing its strength but leads to a reduction of damping to pure magnesium.Classifying the alloying characteristics of various alloying elements in magnesium alloys and their combined effects on the damping and mechanical properties of magnesium alloys is important.In this paper,the properties of the Mg-0.6wt%X binary alloys were analyzed through strength measurements and dynamic mechanical analysis.The effects of foreign atoms on solid-solution strengthening and dislocation damping were studied comprehensively.The effect of solid solubility on damping capacity can be considered from two perspectives:the effect of single solid-solution atoms on the damping capacities of the alloy,and the effect of solubility on the damping capacities of the alloy.The results provide significant information that is useful in developing high-strength,high-damping magnesium alloys.This study will provide scientific guidance regarding the development of new types of damping magnesium alloys.     

Effect of the free surface on the earthquake energy: A case study of reverse faulting

Based on the representation theorem of seismic energy radiation, in this study, we have quantitatively investigated the effect of free surface on the radiation energy distribution due to a coupling interaction between free surface and near surface finite fault for the reverse earthquake faulting. Corresponding to the finite faulting, a 2-D pseudostatic-reverse-fault-dislocation solution has been used in the calculation of the work done by the seismic response against free surface. The results indicate that, due to a strong coupling interaction between the free surface and near surface fault, the total radiated seismic energy ER is much larger than that radiated only from the fault itself （EF）, especially for the shallow reverse faulting. In convention, EF is commonly used in the estimation of earthquake energy radiation. However, when the fault depth H, the distance between the free surface and top of fault location, increases, the effect of the coupling interaction between the fault and free surface decreases gradually. Therefore, the total radiated energy ER approaches to the EF when the depth H is about 2 times the fault length L The current study could provide us a partial explanation of the apparent stress discrepancy observed at the far field and near field in the recent large earthquake. Moreover, the current study also has a significant implication of how to quantitatively describe the near fault strong ground motion and associated seismic hazard from the earthquake source energy point of view.     

Three-year changes of surface albedo of degraded grassland and cropland surfaces in a semiarid area

Diurnal, seasonal and interannual variations of surface albedo of degraded grassland and cropland surfaces at a semiarid area of Tognyu have been investigated based on the continuous three years observational data from 2003 to 2005. The changes of surface albedo with solar elevation angle and soil moisture have been discussed also. It has been found that surface albedo has almost the same diurnal and seasonal variations on degraded grassland and cropland surfaces in the semiarid area, while surface albedo is large in winter and small in summer. The diurnal variation of the surface albedo has relationship with the weather condition. The diurnal cycle of the surface albedo likes the ＂U＂ shape curve in sunny day, while it is low-high after the rain, and high-low after the snow. The surface albedo has large variation in cloudy day, while it has no any variation in overcast day. The large difference of the surface albedo can be 0.04 in winter between two land surfaces, because the snow has large effects on the surface albedo in winter. The rainfall is an important factor in summer on the surface albedo, while the difference of the surface albedo is 0.01 only between two land surfaces. The differences of the surface albedo can also be 0.04 in autumn due to vegetation growing. The seasonal-average surface albeo from 2003-2005 is 0.25, 0.22, 0.24, 0.32 respectively in spring, summer, autumn and winter on the degraded grassland surface, while it is 0.25, 0.21,0.22, 0.33 respectively in spring, summer, autumn and winter on the cropland surface. The surface albedo becomes smaller with the increase of solar elevation angle. When the solar elevation angle is greater than 40°, the surface albedo changes very little and tends to be a constant. The surface albedo has negative exponent functions with soil moisture in the growing season.     

Bioinspired and hydrophobic alkyl-silanized protective polymer coating for Mg alloy

The modification of silica coating surfaces by trimethylsilylation has contributed to enhanced hydrophobicity(θ_w~o90°)against fluid permeation and corrosion in Na Cl.These alkyl-silanized coatings were deployed to protect Mg alloy after reinforcing their internal structures with nanosilica powder.The reduced wetness of coating surfaces is attributed to their chemically-modified surface morphology,and this has been compared to the reticulate leaf structures of lotus plant.The optimum amount of silylating additive(hexamethyldisilazane)required to prepare a hydrophobic coating with minimum water adhesion has been established.Barrier performance of coatings were examined by electrochemical and surface analyses in 5 wt%Na Cl.The corrosion resistance of these coatings is a result of the direct contribution of their bulk stability and surface hydrophobicity,and this is expressed in terms of the variation of electrochemical parameters with exposure time.These coatings may have emerging industrial applications,including a future in metal surface treatments and anticorrosion paints.     

AN APPROACH TO CALCULATE THE SURFACE TENSION OF THE LIQUID NITROGEN FILM ON SOLIDS FROM AN ADSORPTION ISOTHERM

The equations, used in this paper to calculate the surface tension of the liquid nitrogen film formed by the physical adsorption on many different model solids (e.g. spherical partiele, plane particle and spherical cavity pores or cylindrical pores at the openings of both ends in solid bodies), have been derived on the thermodynamie principle. The calculated results have shown that the surface tension (γ) of the adsorbed liquid nitrogen film on most of non-porous solid surfaces diminishes with the rise of the nitrogen gas pressure (p) or of the adsorbed layers (n) at 77.3K; when p reaches the vapour pressure (p_s) of the bulk liquid nitrogen, y turns into the surface tension (γ_o) of the bulk liquid nitrogen; whgn p /p, <0.98, there is an obvious difference between γ and γ_O.     

A new threshold of uncovering the nature of glass transition:The slow β relaxation in glassy states

The glass transition involves more than one dynamic relaxation mechanisms in supercooled liquids,such as α relaxation,slow β relaxation and fast β relaxation and so on.For the traditional theoretical system,α relaxation is believed mainly responsible for the nature of the glass transition as the beginning of the phenomenon.This idea,however,has been open to a big challenge since recent studies have indicated that slow β relaxation closely relates to α relaxation.Slow β relaxation determines the characterist...     

Response of global lightning activity to air temperature variation

It is an issue of great attention but yet not very clear whether lightning activities increase or decrease on a warmer world. Reeve et al. presented that lightning activities in global land and the Northern Hemisphere land have positive response to the increase of wet bulb temperature at 1000hPa. Is this positive response restricted only to wet bulb temperature or in land？ What is the response of global lightning activities （in both land and ocean） to the global surface air temperature variation like？ This paper, based on the 5-year or 8-year OTD/LIS satellite-based lightning detecting data and the NCEP reanalysis data, makes a reanalysis of the response of the global and regional lightning activities to temperature variations. The results show that on the interannual time scale the global total flash rate has positive response to the variation in global surface air temperature, with the sensitivity of 17±7% K^-l. Also, the seasonal mean flash rate of continents all over the world and that of continents in the Northern Hemisphere have sensitive positive response to increase of global surface air temperature and wet bulb temperature, with the sensitivity of about 13±5% K^-1, a bit lower than estimation of 40% K^-1 in Reeve et al. However, the Southern Hemisphere and other areas like the tropics show no significant correlation.     

Electronic properties and stabilities of methoxy-substituted Lindqvist polyoxometalates [Nb2W4019CH3]3- by DFT

The electronic properties and stabilities of five [Nb2W4O18OCH3]3-isomers have been investigated using a density functional theory method.The results show that the isomer with the methoxy group occupying a bridging position between two tungsten atoms(two tungsten atoms in the plane that contains two niobium atoms) in the [Nb2W4O18OCH3]3-framework is the most stable isomer in acetonitrile.The stability of the one-electron-reduced isomers changes little.The most stable one-electron-reduced isomer has the methoxy group occupying a bridging position between niobium atoms in the [Nb2W4O18OCH3]4-framework.The M-Ob(M = Nb,W;b denotes bridging) bond lengths in anions in which the metal atoms are connected by a methoxy group are longer than those in [Nb2W4O19]4-.The highest occupied molecular orbitals(HOMO) in [Nb2W4O19]4-mainly delocalize over the bridging oxygen atoms of two niobium atoms and two tungsten atoms located in the equatorial plane,and the bridging oxygen atoms on the axial surface.The lowest unoccupied molecular orbitals(LUMO) of [Nb2W4O19]4-are mainly concentrated on the tungsten atoms and antibonding oxygen atoms.Methoxy substitution modifies the electronic properties of the [Nb2W4O18OCH3]3-isomers.The HOMOs in the five isomers formally delocalize over the bridging oxygen atoms,which are distant from the surface containing the methoxy group and four metal atoms.The LUMOs delocalize over the d-shells of the four metal atoms that are close to the methoxy group,and the p-orbitals of oxygen.One-electron reduction occurred at the tungsten atoms,not the niobium atoms.     

Cutting and Welding of Nanomaterials with an Electron Beam

1 Results Scanning tunneling microscope and atomic force microscope have been applied to manipulate individual atoms or clusters on a clean surface.Focused ion beam technique is routinely used to cut materials down to sub-100 nm dimension.However,in between the atomic and the sub-100 nm scales,i.e.,at the nanometer scale,to date there is no well-established physical modification technique.Here we demonstrate that localized,impurity-free nano-welding and nano-cutting techniques with a high-intensity electron beam (HIEM) have a great potential for the fabrication of nanodevices.It is known that an intense electron beam causes various inelastic scattering processes in a target specimen that create heating,amorphization,ablation effects,and,when the intensity is high enough,some nonlinear effects such as plasma formation at the specimen surface.We will show that a HIEB with an intensity of 106 A/cm2 can be applied to create holes,gaps,and other patterns of nanometer dimensions on a single semiconducting or metallic nanowire[1].In particular,the hole-formation process on silicon nanowires under a HIEM will be discussed in detail.We will also show that an electron beam with slightly weaker intensities can be used to weld individual nanowires,forming metal-to-metal or metal-to-semiconductor nanowire junctions.This can be applied to reduce contact resistance between metallic nanowires and leads[2],and,e.g.,to fabricate nano-scale thermal couples.     

The interdecadal trend and shift of dry/wet over the central part of North China and their relationship to the Pacific Decadal Oscillation （PDO）

Based on monthly precipitation and monthly mean surface air temperature (SAT),the dry/wet trends and shift of the central part of North China and their relationship to the Pacific Decadal Oscillation (PDO) from 1951 to 2005 have been analyzed through calculating surface wetness index (SWI). The results indicate that there was a prominent drying trend and an abrupt change in the analysis period. A per-sistent warming period with less precipitation from the mid and late 1970s to present was found,and a shift process exists from the wet to the dry in the central part of North China during 1951-2005. The transition is located in the mid to late 1970s,which should be related to the shift variation of large-scale climate background. The correlation analysis has brought about a finding of significant correlativity between PDO index (PDOI) and SAT,precipitation and SWI in this region. The correlation exhibits that the positive phase of PDOI (warm PDO phase) matches warming,less precipitation and the drought period,and the negative PDOI phase corresponds to low SAT,more precipitation and the wet period. The duration of various phases is more than 25 years. The decadal variation of sea surface temperature (SST) in the North Pacific Ocean is one of the possible causes in forming the decadal dry/wet trend and shift of the central part of North China.     

Surface tension of molten Al-Si alloy at temperatures ranging from 923 to 1123 K

The surface tension of molten AlSi20 alloy has been measured by using the sessile drop method at 923-1123 K under argon atmosphere in both heating-up and cooling processes. The result shows that the surface tension of this alloy decreases as long as temperature increases. The results of surface tension and contact angles in heating-up process have differences from those obtained in cooling process, because the metal microstructures have some changes at different temperatures based on the metal genetic theory. The surface tension of molten AISi20 alloy and that of molten pure aluminum have been compared as well, and the temperature coefficient of AlSi20 alloy is slightly lower than that of AI. The result has been analyzed by the linear scanning analysis with ESEM. The concentration of silicon in most region of the bulk is lower than that of the surface and the addition of Si to pure AI decreases the surface tension of molten pure Al.