Theory analysis and vestigial information of surface relaxation of natural chalcopyrite mineral crystal

X-ray diffraction was used to measure the unit cell parameters of chalcopyrite crystal.The results showed that the chalcopyrite crystal is perfect,and the arrangement of its atoms is regular.A qualitative analysis of molecular mechanics showed that surface relaxation causes the chalcopyrite surface to be sulfur enriched.Atomic force microscope（AFM） was used to obtain both a microscopic three-dimensional topological map of chalcopyrite surface and a two-dimensional topological map of its electron cloud.The AFM results revealed that the horizontal and longitudinal arrangements of atoms on the chalcopyrite surface change dramatically compared with those in the interior of the crystal.Longitudinal shifts occur among the copper,iron and sulfur atoms relative to their original positions,namely,surface relaxation occurs,causing sulfur atoms to appear on the outermost surface.Horizontally,AFM spectrum showed that the interatomic distance is irregular and that a reconstruction occurs on the surface.One result of this reconstruction is that two or more atoms can be positioned sufficiently close so as to form atomic aggregates.The lattice properties of these models were calculated based on DFT theory and compared with the experimental results and those of previous theoretical works.On analyzing the results,the atomic arrangement on the（001） surface of chalcopyrite is observed to become irregular,S atoms move outward along the Z-axis,and the lengths of Cu—S and Fe—S bonds are enlarged after geometry optimization because of the surface relaxation and reconstruction.The sulfur-rich surface and irregular atomic aggregates caused by the surface relaxation and reconstruction greatly influence the bulk flotation properties of chalcopyrite.

Molecular dynamics simulation of relationship between local structure and dynamics during glass transition of Mg_7Zn_3 alloy

The rapid solidification process of Mg7Zn3 alloy was simulated by the molecular dynamics method. The relationship between the local structure and the dynamics during the liquid-glass transition was deeply investigated. It was found that the Mg-centered FK polyhedron and the Zn-centered icosahedron play a critical role in the formation of Mg7Zn3 metallic glass. The self-diffusion coefficients of Mg and Zn atoms deviate from the Arrhenius law near the melting temperature and then satisfy the power law. According to the time correlation functions of mean-square displacement, incoherent intermediate scattering function and non-Gaussian parameter, it was found that the β-relaxation in Mg7Zn3 supercooled liquid becomes more and more evident with decreasing temperature, and the α-relaxation time rapidly increases in the VFT law. Moreover, the smaller Zn atom has a faster relaxation behavior than the Mg atom. Some local atomic structures with short-range order have lower mobility, and they play a critical role in the appearance of cage effect in theβ-relaxation regime. The dynamics deviates from the Arrhenius law just at the temperature as the number of local atomic structures begins to rapidly increase. The dynamic glass transition temperature （Tc） is close to the glass transition point in structure （TgStr）.

Numerical simulation of(T_2,T_1) 2D NMR and fluid responses

One-dimensional nuclear magnetic resonance （1D NMR） logging technology is limited for fluid typing, while two-dimensional nuclear magnetic resonance （2D NMR） logging can provide more parameters including longitudinal relaxation time （71） and transverse relaxation time （T2） relative to fluid types in porous media. Based on the 2D NMR relaxation mechanism in a gradient magnetic field, echo train simulation and 2D NMR inversion are discussed in detail. For 2D NMR inversion, a hybrid inversion method is proposed based on the damping least squares method （LSQR） and an improved truncated singular value decomposition （TSVD） algorithm. A series of spin echoes are first simulated with multiple waiting times （Tws） in a gradient magnetic field for given fluid models and these synthesized echo trains are inverted by the hybrid method. The inversion results are consistent with given models. Moreover, the numerical simulation of various fluid models such as the gas-water, light oil-water, and vicious oil-water models were carried out with different echo spacings （TEs） and Tws by this hybrid method. Finally, the influences of different signal-to-noise ratios （SNRs） on inversion results in various fluid models are studied. The numerical simulations show that the hybrid method and optimized observation parameters are applicable to fluid typing of gas-water and oil-water models.

RTD’s Relaxation Oscillation Characteristics with Applied Pressure

The relaxation oscillation characteristics of a resonant tunneling diode （RTD） with applied pressure are reported. The oscillation circuit is simulated and designed by Pspice 8. 0, and the measured oscillation frequency is up to 200kHz. Using molecular beam epitaxy （MBE） ,AIAs/lnx Ga1-x As/GaAs double barrier resonant tunneling structures （DBRTS） are grown on （100） semi-insulated （SI） GaAs substrate,and the RTD is processed by Au/Ge/Ni/Au metallization and an airbridge structure. Because of the piezoresistive effect of RTD,with Raman spectrum to measure the applied pressure, the relaxation oscillation characteristics have been studied, which show that the relaxation oscillation frequency has approxi- mately a - 17.9kHz/MPa change.

Strained Si Channel Heterojunction pMOSFET Using 400℃ LT-Si Technology

A novel MBE-grown method using low-temperature (L T) Si technology is introduced into the fabrication of strained Si channel heter ojunction pMOSFETs.By sandwiching a low-temperature Si layer between Si buffer and SiGe layer,the strain relaxation degree of the SiGe layer is increased.At th e same time,the threading dislocations (TDs) are hold back from propagating to t he surface.As a result,the thickness of relaxed Si 1-xGe x epitax y layer on bulk silicon is reduced from several micrometers using UHVCVD to less than 400nm(x=0.2),which will improve the heat dissipation of devices.AFM t ests of strained Si surface show RMS is less than 1.02nm.The DC characters meas ured by HP 4155B indicate that hole mobility μ p has 25% of maximum enhanc ement compared to that of bulk Si pMOSFET processed similarly.

Energy Dependence of Interface Trap Density——Investigated by Relaxation Spectral Technique

According to the definition of interface traps,a new application of relaxation spectral technique to sub-threshold swing shift and sub-threshold gate voltage shift is proposed to extract interface trap density in 1.9nm MOSFET.And thus the energy distribution of interface trap can be determined.According to the two methods,the energy profile of interface traps agrees with those reported in literature.Compared to other methods,this method is simpler and more convenient.

Investigation of Gate Defects in Ultrathin MOS Structures Using DTRS Technique

s:A detailed description of relaxation spectroscopy technique under direct tunneling stress is given.A double peak phenomena by applied relaxation spectroscopy on ultra thin (<3nm) gate oxide is found.It suggests that two kinds of traps exist in the degradation of gate oxide.It is also observed that both the trap density and the generation/capture cross section of oxide trap and interface trap are smaller in ultra thin gate oxide (<3nm) under DT stress than those in the thicker oxide (>4nm) under FN stress,and the centroid of oxide trap is closer to anode interface than in the center of oxide.

Dielectric Analysis of Dynamic Fouling Behavior on Surface of Polyethersulfone Composite Ultrafiltration Membrane

A dielectric analysis model for the fouling layer on the polyethersulfone composite ultrafiltration （UF） membrane and solution system, which consists of the solution, concentration polarization layer （CPL）, and cake layer, was established by virtue of the interfacial polarization and the electrostatic field theory. The effect of some important parameters, such as the depth, conductivity of CPL, and cake layer, on the dielectric spectroscopy （or dielectric relaxation properties） of the UF system was discussed by the parameter sensitivity analysis and the dielectric measurement. The simulations indicate that the CPL can be created rapidly and the cake layer formation is the dynamic balance process of growth and erosion in the process of UF. The key factor affecting on the dielectric spectrum of UF system is the electrical properties of the CPL and the cake layer. In comparison to the results of dielectric measurement, the simulations indicate that the model proposed in this work is valid and reliable to some degree for describing and explaining the dielectric relaxation phenomenon in UF system. It is very important to further understand the fouling behavior of membrane surface and optimize the controlling techniques of membrane fouling in the process of UF.

Hidden Relaxation Channels in Aqueous Methylene Blue after Functionalization of Graphene Oxide Probed by Transient Absorption Spectroscopy

The mixture of graphene oxide （GO） and dye molecules may provide some new applications due to unique electronic, optical, and structural properties. Methylene blue （MB）, a typ- ical anionic dye, can attach on GO via π-π stacking and electrostatic interaction, and the molecule removal process on GO has been observed. However, it remains unclear about the ultrafast carrier dynamics and the internal energy transfer pathways of the system which is composed of GO and MB. We have employed ultrafast optical pump-probe spectroscopy to investigate the excited dynamics of the GO-MB system dispersed in water by exciting the samples at 400 nm pump pulse. The pristine MB and GO dynamics are also analyzed in tandem for a direct comparison. Utilizing the global analysis to fit the measured signal via a sequential model, five lifetimes are acquired：（0.61±0.01） ps, （3.52±0.04） ps, （14.1±0.3） ps, （84±2） ps, and （3.66±0.08） ns. The ultrafast dynamics corresponding to these lifetimes was analyzed and the new relaxation processes were found in the GO-MB system, compared with the pristine MB. The results reveal that the functionalization of GO can alter the known decay pathways of MB via the energy transfer from GO to MB in system, the increased intermediate state, and the promoted energy transfer from triplet state MB to ground state oxygen molecules dissolved in aqueous sample.

π-Electron-Assisted Relaxation of Spin Excited States in Cobalt Phthalocyanine Molecules on Au（111） Surface

We present our investigation on the spin relaxation of cobalt phthalocyanine （CoPc） films on Au（111） （CoPc/Au（111）） surface using scanning tunneling microscopy and spectroscopy. The spin relaxation time derived from the linewidth of spin-flip inelastic electron tunneling spectroscopy is quantitatively analyzed according to the Korringa-like formula. We find that although this regime of the spin relaxation time calculation by just considering the exchange interaction between itinerant conduction electrons and localized d-shells （s-d exchange interaction） can successfully reproduce the experimental value of the adsorbed magnetic atom, it fails in our case of CoPc/Au（111）. Instead, we can obtain the relaxation time that is in good agreement with the experimental result by considering the fact that the 7c electrons in CoPc molecules are spin polarized, where the spin polarized 7c electrons extended at the Pc macrocycle may also scatter the conduction electrons in addition to the localized d spins. Our analyses indicate that the scattering by the π electrons provides an efficient spin relaxation channel in addition to the s-d interaction and thus leads to much short relaxation time in such a kind of molecular system on a metal substrate.

Quantum Measurement of Single Electron State by a Mesoscopic Detector

A realistic measurement setup for a system such system measured by a mesoscopie detector,is theoretically as a charged two-state （qubit） or multi-state quantum studied. To properly describe the measurement-induced back-action,a detailed-balance preserved quantum master equation treatment is developed. The established framework is applicable for arbitrary voltages and temperatures.

Evolution of distribution and content of water in cement paste by low field nuclear magnetic resonance

The low field nuclear magnetic resonance (NMR), as a nondestructive and noninvasive technique, was employed to investigate the water distribution and content in cement paste with different water-to-cement ratio (w/c ratio) during early and later hydration stages. From the water distribution spectrum deduced from relaxation time distribution in paste, it is suggested that the water fills in the capillary pores at initial period, and then diffuses to the mesopores and gel pores in hydration products with the hydration proceeding. The decrease of peak area in water distribution spectrum reflects the transformation from physically bound water to chemically bound water. In addition, based on the connection between relaxation time and pore size, the relative content changes of water in various states and constrained in different types of pores were also measured. The results demonstrate that it is influenced by the formation of pore system and the original water-to-cement ratio in the paste. Consequently, the relative content of capillary water is dropped to less than 2% in the paste with low w/c ratio of 0.3 when being hydrated for 1 d, while the contents are still 16% and 36% in the pastes with w/c ratios of 0.4 and 0.5, respectively.

Dielectric properties and relaxor ferroelectric behavior of （1-y）Ba(Zr0.1Ti0.9)O3-yBa(Zn1/3Nb2/3)O3 ceramics

The microstructure,dielectric and ferroelectric properties of(1-y)Ba(Zr0.1Ti0.9)O3-yBa(Zn1/3Nb2/3)O3(y=0-0.05)ceramics prepared by traditional solid state method were investigated by X-ray diffractometer,scanning electron microscope,electric parameter testing system and ferroelectric tester.It is found that the barium zirconate titanate based ceramics are single-phase perovskites as y increases up to 0.05 and their average grain size decreases with the increase of y.The permittivity maximumεr,max is suppressed from 8948 to 1611 at 1 kHz with increasing y,and the ferroelectric-paraelectric phase transition temperature Tm decreases from 93 to-89℃at 1 kHz as y increases.The composition-induced diffuse phase transition is enhanced with increasingy.The relaxor-like ferroelectric behavior with a strong frequency dispersion of Tm and permittivity at T<Tm accompanied by a strong diffuse phase transition is found for the system with high y value.The remnant polarization decreases with increasing y,while the coercive field decreases remarkably and then increases with the increase of y.

Influence of polymers on drag and heat transfer of nanofluid past stretching surface: A molecular approach

This article studies the influence of polymers on drag reduction and heat transfer enhancement of a nanofluid past a uniformly heated permeable vertically stretching surface. Our prime focus is on analyzing the possible effects of polymer inclusion in the nanofluid on drag coefficient, Nusselt number and Sherwood number. Dispersion model is considered to study the behavior of fluid flow and heat transfer in the presence of nanoparticles. Molecular approach is opted to explore polymer addition in the base fluid. An extra stress arises in the momentum equation as an outcome of polymer stretching. The governing boundary layer equations are solved numerically. Dependence of physical quantities of engineering interest on different flow parameters is studied. Reduction in drag coefficient, Nusselt number and Sherwood number is noticed because of polymer additives.

Quantification of choline concentration following liver cell apoptosis using ~1H magnetic resonance spectroscopy

AIM: To evaluate the feasibility of quantifying liver choline concentrations in both normal and apoptotic rabbit livers in vivo, using 1H magnetic resonance spectroscopy (1H-MRS). METHODS: 1H-MRS was performed in 18 rabbits using a 1.5T GE MR system with an eight-channel head/neck receiving coil. Fifteen rabbits were injected with sodium selenite at a dose of 10 μmol/kg to induce the liver cell apoptosis. Point-resolved spectroscopy sequencelocalized spectra were obtained from 10 livers once before and once 24 h after sodium selenite injection in vivo. T1 and T2 relaxation time of water and choline was measured separately in the livers of three healthy rabbits and three selenite-treated rabbits. Hematoxylin and eosin and dUTP-biotin nick end labeling (TUNEL) staining was used to detect and confirm apoptosis. Choline peak areas were measured relative to unsuppressed water using LCModel. Relaxation attenuation was corrected using the average of T1 and T2 relaxation time. The choline concentration was quantified using a formula, which was tested by a phantom with a known concentration. RESULTS: Apoptosis of hepatic cells was confirmed by TUNEL assay. In phantom experiment, the choline concentration (3.01 mmol/L), measured by 1H-MRS, was in good agreement with the actual concentration (3 mmol/L). The average T1 and T2 relaxation time of choline was 612 ± 15 ms and 74 ± 4 ms in the control group and 670 ± 27 ms and 78 ± 5 ms in apoptotic livers in vivo, respectively. Choline was quantified in 10 rabbits, once before and once after the injection with sodium selenite. The choline concentration decreased from 14.5 ± 7.57 mmol/L before sodium selenite injection to 10.8 ± 6.58 mmol/L (mean ± SD, n = 10) after treatment (Z = -2.395, P < 0.05, two-sample paired Wilcoxon test). CONCLUSION: 1H-MRS can be used to quantify liver choline in vivo using unsuppressed water as an internal reference. Decreased liver choline concentrations are found in sodium selenite-treated rabbits undergoing liver cell apoptosis.

Infrared Spectroscopy of CO Isolated in Solid Nitrogen Matrix

The infrared absorption spectra of the CO monomer isolated in solid N2 have been recorded at various temperatures between 4.5 and 30 K. The absorption features of the fundamen- tal stretching mode show its linewidth and matrix-induced frequency shift to be weakly temperature-dependent. As the temperature of the matrix was raised, an increase in the linewidth together with a redshift in the central frequency was observed. These observations were explained in terms of the quenching of the CO rotational states by the N2 matrix into closely-lying librational states. A quantitative model was then used to calculate the energy difference between these librational states. Results show that they can be thermally populated through the absorption of matrix phonons.

First-principles study of bulk and (001) surface of TiC

The structural and electronic properties of bulk and (001) plane of TiC were investigated by the first-principles total-energy pseudopotential method based on density functional theory.The calculated bulk properties indicate that bonding nature in TiC is a combination of ionicity,covalency and metallicity,in which the Ti-C covalent bonding is the predominate one.The calculated results of structural relaxation and surface energy for TiC(001) slab indicate that slab with 7 layers shows bulk-like characteristic interiors,and the changes of slab occur on the outmost three layers,which shows that the relaxation only influences the top three layers.Meanwhile,the strong Ti-C covalent bonding can be found in the distribution of charge density on the (110) and (001) planes.Ti-C covalent bonding is enhanced by the charge depletion and accumulation in the vacuum and the interlayer region between top two atomic layers.

Vibrational and Structural Dynamics of Mn（CO）sBr and Re（CO）sBr Examined Using Nonlinear Infrared Spectroscopy

Vibrational and structural dynamics of two transition metal carbonyl complexes, Mn（CO）5Br and Re（CO）5Br were examined in DMSO, using ultrafast infrared pump-probe spectroscopy, steady-state linear infrared spectroscopy and quantum chemistry computations. Two car- bonyl stretching vibrational modes （a low-frequency A1 mode and two high-frequency degenerate E modes） were used as vibrational probes. Central metal effect on the CO bond order and force constant was responsible for a larger E-A1 frequency separation and a generally more red-shifted E and A1 peaks in the Re complex than in the Mn complex. A generally broader spectral width for the A1 mode than the E mode is believed to be partially due to vibrational lifetime effect. Vibrational mode-dependent diagonal anharmonicity was observed in transient infrared spectra, with a generally smaller anharmonicity found for the E mode in both the Mn and Re complexes.

Investigation on Exciton Relaxation Kinetics of ZnCulnS/ZnSe/ZnS Quantum Dots by Time-Resolved Spectroscopy Techniques

The exciton relaxation kinetics of ZnCuInS/ZnSe/ZnS quantum dots （QDs） is investigated by time-resolved spectroscopy techniques in detail. Based on the rate distribution model, the wavelength-dependent emission dynamics shows that the intrinsic exciton, the exciton in the interface defect state and that in donor-acceptor pair state （DAPS） together participate in the photoluminescence process of QDs, and the whole emission process is mainly dependent on the DAPS emission. Transient absorption data show that the intrinsic exciton and the interface defect species maybe together appear after excitation and the intensity-dependent Auger recombination process also exists in QDs at high excitation intensity.

First-principles study of TiC(110) surface

The structural and electronic properties of TiC（110） surfaces are calculated using the first-principles total-energy plane-wave pseudopotential method based on density functional theory. The calculated results of structural relaxation and surface energy for TiC（110） slab indicate that slab with 7 layers shows bulk-like characteristic interiors, and the changes of slab occur on the outmost three layers, which shows that the relaxation only influences the top three layers. Meanwhile, the strong Ti—C covalent bonding can be found in the distribution of charge density on the （100） plane. The interlayer Ti—C chemical bonds are reinforced and the outermost interlayer distance is reduced as a result of the charge depletion in the vacuum and the charge accumulations in the interlayer region between the first and second layers. The surface energy of TiC（110） is calculated to be 3.53 J/m2.