Magnetic and Structural Properties in Co/Cu/Co Sandwiches with Ni and Cr Buffer Layers

The magnetic and structural properties in Co/Cu/Co sandwiches with Ni and Cr buffer layers were investigated. It was found that the coercivity in Ni layer buffered samples decreases with increasing Ni layer thickness, while that in Cr layer buffered ones increases with increasing Cr layer thickness, leading to a large difference in field sensitivity of their giant magnetoresistance (GMR) properties. X-ray diffraction and high resolution transmission electron microscope images exhibited that there is a strong fcc (111) texture in the samples with Ni buffer layer. But there are only randomly oriented potycrystalline grains in Cr buffered sandwiches. According to atomic force microscope topography, the surface roughness of Cr buffered sandwiches is smaller than that of Ni buffered ones. It is demonstrated that buffer layer influences both magnetic and structural properties in Co/Cu/Co sandwiches as well as their GMR characteristics.

First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa

The crystal structure and Raman spectra of quartz are calculated by using first-principles method in a pressure range from 0 to 5 GPa. The results show that the lattice constants（a, c, and V） decrease with increasing pressure and the a-axis is more compressible than the c axis. The Si–O bond distance decreases with increasing pressure, which is in contrast to experimental results reported by Hazen et al. [Hazen R M, Finger L W, Hemley R J and Mao H K 1989 Solid State Communications 725 507–511], and Glinnemann et al. [Glinnemann J, King H E Jr, Schulz H, Hahn T, La Placa S J and Dacol F 1992 Z. Kristallogr. 198 177–212]. The most striking changes are of inter-tetrahedral O–O distances and Si–O–Si angles. The volume of the SiO4^4- tetrahedron decreased by 0.9%（from 0 to 5 GPa）, which suggests that it is relatively rigid.Vibrational models of the quartz modes are identified by visualizing the associated atomic motions. Raman vibrations are mainly controlled by the deformation of the Si O4-4tetrahedron and the changes in the Si–O–Si bonds. Vibrational directions and intensities of atoms in all Raman modes just show little deviations when pressure increases from 0 to 5 GPa.The pressure derivatives（dνi/d P） of the 12 Raman frequencies are obtained at 0 GPa–5 GPa. The calculated results show that first-principles methods can well describe the high-pressure structural properties and Raman spectra of quartz. The combination of first-principles simulations of the Raman frequencies of minerals and Raman spectroscopy experiments is a useful tool for exploring the stress conditions within the Earth.

A new method to test rock abrasiveness based on physico-mechanical and structural properties of rocks

A new method to test rock abrasiveness is proposed based upon the dependence of rock abrasiveness on their structural and physico-mechanical properties. The article describes the procedure of presentation of properties that govern rock abrasiveness on a canonical scale by dimensionless components, and the integrated estimation of the properties by a generalized index. The obtained results are compared with the known classifications of rock abrasiveness.

Structural properties of a-SiO_x:H films studied by an improved infrared-transmission analysis method

An improved method of fitting point-by-point is proposed to determine the absorption coefficient from infrared （IR） transmittance. With no necessity of empirical correction factors, the absorption coefficient can be accurately determined for the films with thin thicknesses. Based on this method, the structural properties of the hydrogenated amorphous silicon oxide materials （a-SiOx：H） are investigated. The oxygen-concentration-dependent variation of the Si-O-Si and the Si-H related modes in a-SiOx：H materials is discussed in detail.

High-pressure structural properties of tetramethylsilane

High-pressure structural properties of tetramethylsilane are investigated by synchrotron powder x-ray diffraction at pressures up to 31.1 GPa and room temperature. A phase with the space group of Pnma is found to appear at 4.2 GPa. Upon compression, the compound transforms to two following phases： the phase with space groups of P2_1/c at 9.9 GPa and the phase with P2/m at 18.2 GPa successively via a transitional phase. The unique structural character of P2_1/c supports the phase stability of tetramethylsilane without possible decomposition upon heavy compression. The appearance of the P2/m phase suggests the possible realization of metallization for this material at higher pressure.

Optical and Structural Properties of In_(0.52)Al_(0.48)As/InP Structures Grown at Very High Arsenic Overpressures by Molecular Beam Epitaxy

Growth of ln0.52Al0.48As epitaxial layers on lnP(100) substrates by molecular beam epitaxy at a wide range of arsenic overpressures (V/III flux ratios from 30 to 300) has been carried out. Analysis performed using low-temperature photoluminescence (PL) and double-axis X-ray diffraction (XRD) shows a strong and prominent dependence of the PL and XRD linewidths on the V/III flux ratio. Under our growth conditions, both the PL and XRD linewidths exhibit a minimum point at a V/III flux ratio of 150 which corresponds to a maximum in the PL intensity and XRD intensity ratio. Flux ratios exceeding 150 result in an increase in both the PL and XRD linewidths corresponding to a reduction in their associated intensities. Room temperature Raman scattering measurements show a narrowing in the lnAs-like and AlAs-like longitudinal-optic (LO)phonon linewidths which broaden at high flux ratios, while the LO phonon frequencies exhibit a gradual reduction as the flux ratio is increased. PL spectra taken at increasing temperatures show a quenching of the main emission peak followed by the evolution of a broad lower energy emission which is possibly associated with deep lying centres. This effect is more prominent in samples grown at lower V/III flux ratios. Hall effect measurements show a gradual reduction in the mobility in correspondence to an increase in the electron concentration as the flux ratio is increased.

Preparation and structural properties of thin carbon films by very-high-frequency magnetron sputtering

Growth and structural properties of thin a-C films prepared by the 60 MHz very-high-frequency（VHF） magnetron sputtering were investigated. The energy and flux of ions impinging the substrate were also analyzed. It is found that the thin a-C films prepared by the 60 MHz sputtering have a lower growth rate, a smooth surface, and more sp3 contents.These features are related to the higher ion energy and the lower ions flux onto the substrate. Therefore, the 60 MHz VHF sputtering is more suitable for the preparation of thin a-C film with more sp3 contents.

Effects of Different Drying Methods on the Functional and Structural Properties of Dietary Fiber from Peanut Shell

[Objectives] This study was conducted to investigate the drying methods,functional and structure properties of dietary fiber( DF) from peanut shells.[Methods]Peanut shells were used as a raw material to prepare peanut shell dietary fiber( DF) by hot air drying( HA) and vacuum freeze drying( VF),respectively,and their functional and structural characteristics were compared in detail. [Results]The solubility,water holding capacity,oil holding capacity and swelling capacity of HA-DF and VF-DF were 2. 15 %,7. 63 g/g,7. 73 g/g,10. 35 ml/g and 3. 85 %,14. 98 g/g,15. 25 g/g,15. 85 ml/g,respectively. The total phenol contents were 2. 623 and 5. 173 mg GAE/g,respectively. The IC(50) values of ·OH,O2^-· and DPPH free radicals were 4. 16 and 4. 09 mg/ml,7. 90 and 3. 32 mg/ml,and 3. 19 and 3. 09 mg/ml,respectively. The molecular weight of VF-DF was smaller,and it had narrow molecular weight distribution and denser particles. Electron microscopy showed that VF-DF had a porous network like honeycomb and swelled structure. [Conclusions]This study can provide a theoretical basis for the functional modification and comprehensive utilization of peanut shell dietary fiber.

A Quantum Chemistry Study on Structural Properties of Petroleum Resin

The geometries of resins with single-layer （SG）, double-layer （DG） and triple-layer （TG） were calculated with the quantum chemistry method. The geometries and net charges of atoms were obtained. The calculated average distances between layers were 0.5348 nm and 0.5051 nm and the action energies were -9.6355 kJ/mol and -32.2803 kJ/mol for resins DG and TG, respectively. Higher electronegative polar atoms can easily form hydrogen bonds with hydrogen atoms of other resin molecules, resulting in resin aggregates. The minimum cross-sectional diameters of resin molecules are too large to enter the pores of zeolite, so they are likely to crack on the surface of zeolite.

Structural Properties and Potential Applications of Cellulose Nanofiber from Bamboo Shoot Shell

Bamboo shoot shell（BSS）,a by-product from bamboo shoot processing industries,is a natural resource of cellulose. In this study,high-pressure homogenization assisted with acidolysis treatment was employed to produce BSS cellulose nanofiber（CNF）,and the structure was characterized by powder X-ray diffraction（XRD）,Fourier-transform infrared（FT-IR） spectroscopy,atomic force microscopy（AFM）,high resolution transmission electron microscopy（HTTEM）,thermogravimetric analysis（TGA）,and ^13 C nuclear magnetic resonance（NMR）. Moreover,the structure and properties of CNF were compared with those of BSS insoluble dietary fiber（IDF）. The results showed that CNF was in the form of a grid-like micro fiber,and its particle size was obviously reduced,while the crystallinity,thermal stability and solubility were increased. The results indicated that high-pressure homogenization assisted with acidolysis treatment was an effective method to prepare the BSS CNF,which could be a promising biopolymer reinforced material.

Unusual structural properties of polymers confined in a nanocylinder

Structural properties of polymers confined in nanocylinders are investigated by Monte Carlo simulation, which is successfully used to consider the conformational property of constrained polymers. The conformational properties of the polymers close to the walls exhibit different features. The density profiles of polymers are enhanced near the wall of the nanocylinder, which shows that the packing densities differ near the wall and far from the wall. The highest densities near the wall of the nanocylinder decrease with increasing radius of the nanocylinder. Furthermore, the density excess is not only near the wall of the nanocylinder, but also shifts to the center of the nanocylinder at lower temperatures. The radius of gyration and the bond length of polymers in the nanocylinder show that the polymer chains tend to extend along the axis of the nanocylinder in highly confined nanocylinder and contract at lower temperature. Our results are very helpful in understanding the packing induced physical behaviors of polymers in nanocylinders, such as glass transition, crystallization,etc.

STRUCTURAL PROPERTIES INVESTIGATION ON MICROCRYSTALLINE SILICON FILMS DEPOSITED WITH VHF-PECVD TECHNIQUE

Raman scattering spectroscopy and scanning electron microscopy (SEM) techniques were used to determine the structural properties of two typical series of microc rystalline silicon (μc-Si:H) films deposited at different VHF plasma power and different working gas pressure by very high frequency plasma enhanced chemical v apor deposition (VHF-PECVD) technique. Raman spectra measurements show that both crystalline volume fraction Xc and average grain size d of μc-Si : H films ar e strongly affected by the two deposition conditions and are more sensitive to w orking gas pressure than VHF plasma power. SEM characterizations have further co nfirmed that VHF plasma power and working gas pressure could clearly enhance the surface roughness of μc-Si : H films ascribing to polymerization reactions, w hich is also more sensitive to working gas pressure than VHF plasma power.

Investigation of the structural, electronic and mechanical properties of CaO–SiO_(2) compound particles in steel based on density functional theory

CaO–SiO_(2)compounds compromise one of the most common series of oxide particles in liquid steels, which could significantly affect the service performance of the steels as crack initiation sites. However, the structural, electronic, and mechanical properties of the compounds in CaO–SiO_(2)system are still not fully clarified due to the difficulties in the experiments. In this study, a thorough investigation of these properties of CaO–SiO_(2)compound particles in steels was conducted based on first-principles density functional theory. Corresponding phases were determined by thermodynamic calculation, including gamma dicalcium silicate(γ-C2S), alpha-prime(L) dicalcium silicate(αL′-C2S), alpha-prime(H) dicalcium silicate(αH′-C2S), alpha dicalcium silicate(α-C2S), rankinite(C3S2), hatrurite(C3S), wollastonite(CS), and pseudowollastonite(Ps-CS). The results showed that the calculated crystal structures of the eight phases agree well with the experimental results. All the eight phases are stable according to the calculated formation energies, and γ-C2S is the most stable. O atom contributes the most to the reactivity of these phases. The Young’s modulus of the eight phases is in the range of 100.63–132.04 GPa. Poisson’s ratio is in the range of0.249–0.281. This study provided further understanding concerning the CaO–SiO_(2)compound particles in steels and fulfilled the corresponding property database, paving the way for inclusion engineering and design in terms of fracture-resistant steels.

Structure,electronic,and nonlinear optical properties of superalkaline M_(3)O(M=Li,Na)doped cyclo[18]carbon

Cyclo[18]carbon has received considerable attention thanks to its novel geometric configuration and special electronic structure.Superalkalis have low ionization energy.Doping a superalkali in cyclo[18]carbon is an effective method to improve the optical properties of the system because considerable electron transfer occurs.In this paper,the geometry,bonding properties,electronic structure,absorption spectrum,and nonlinear optical(NLO)properties of superalkaline M_(3)O(M=Li,Na)-doped cyclo[18]carbon were studied by using density functional theory.M_(3)O and the C_(18) rings are not coplanar.The C_(18) ring still exhibits alternating long and short bonds.The charge transfer between M_(3)O and C_(18) forms stable[M_(3)O]+[C_(18)]-ionic complexes.C_(18)M_(3)O(M=Li,Na)shows striking optical nonlinearity,i.e.,their first-and second-order hyperpolarizability(βvec andγ||)increase considerably atλ=1907 nm and 1460 nm.

Influence of oxygen gas content on the structural and optical properties of ZnO thin films deposited by RF magnetron sputtering at room temperature

Zinc oxide （ZnO） thin films were deposited on sapphire （0001） substrates at room temperature by radiofrequency （RF） magnetron sputtering at oxygen gas contents of 0%, 25%, 50% and 75%, respectively. The influence of oxygen gas content on the structural and optical properties of ZnO thin films was studied by a surface profile measuring system, X-ray diffraction analysis, atomic force microscopy, and UV spectro- photometry. It is found that the size of ZnO crystalline grains increases first and then decreases with the increase of oxygen gas content, and the maximum grain size locates at the 25% oxygen gas content. The crystalline quality and average optical transmittance （〉90%） in the visi- ble-light region of the ZnO film prepared at an oxygen gas content of 25% are better than those of ZnO films at the other contents. The obtained results can be attributed to the resputtefing by energetic oxygen anions in the growing process.

Synthesis and measurement of structural and magnetic properties of K-doped LaCoO_3 perovskite materials

Polycrystalline La1-xKxCoO3 （0≤ x ≤ 0.2） rare earth cobaltates have been synthesized by a solution combustion method using glycine as a fuel. The synthesized ceramic materials were characterized by powder X-ray diffraction （XRD）, scanning electron microscopy （SEM）, Fourier transform infrared spectroscopy （FTIR）, and magnetic measurements and studied for physical properties, such as photoeatalytic activity. FTIR measurements in conjunction with XRD showed that phases beyond 10% K doping are accompanied by small amounts of impurities. Chemical titrations show the presence of Co^4＋ and account for the Co^3＋-Co^4＋ mixed-valency of the system. The parent LaCoO3 shows spin-glass transition at low temperatures, whereas doped samples show transition from spin-glass behavior to paramagnetic ordering on progressive doping of K. ＂Mixed-conductor＂ nature of these ceramics positions them as viable candidates for solid oxide fuel cell （SOFC） applications.

Effects of （LiCe） co-substitution on the structural and electrical properties of CaBi2Nb209 ceramics

The piezoelectric, dielectric, and ferroelectric properties of the （LiCe） co-substituted calcium bismuth niobate （CaBi2Nb209, CBNO） are investigated. The piezoelectric properties of CBNO ceramics are significantly enhanced and the dielectric loss tan 5 decreased. This makes poling using （LiCe） co-substitution easier. The ceramics （where represents A-site Ca2＋ vacancies, possess a pure layered structure phase and no other phases can be found. The Cao.ss（LiCe）0.04[]0.04Bi2Nb209 ceramics possess optimal piezoelectric properties, with piezoelectric coefficient （d33） and Curie temperature （Tc） found to be 13.3 pC/N and 960 ℃ respectively. The dielectric and piezoelectric properties of the （LiCe） co-substituted CBNO ceramics exhibit very stable temperature behaviours. This demonstrates that the CBNO ceramics are a promising candidate for ultrahigh temperature applications.

Effects of Sr^(2+) substitution on the structural, dielectric, and piezoelectric properties of PZT-PMN ceramics

This study described the structural, dielectric, and piezoelectric behavior of Pb1-xSrx[（Zr0.52Ti0.48）0.95（Mn1/3Nb2/3）0.05]O3 ceramics （PSZT-PMN, x=0, 0.025, 0.050, and 0.075）, prepared by a semi-wet route. X-ray diffraction, dielectric, and piezoelectric investigations were carried out to analyze the crystal structure. The relative dielectric constant and dielectric loss were both calculated as the functions of temperature. The room-temperature dielectric constant reaches a maximum for a Sr2＋-modified PZT-PMN ceramic with an x value of 0.050, which corresponds to the morphotropic phase boundary （MPB）. Raman spectroscopy studies also confirm the existence of this MPB for x=0.050. The piezoelectric strain coefficients （d33） value shows a maximum response for this composition. In addition, the phase transition temperature decreases significantly when the Sr2＋concentration increases in the PZT-PMN ceramics.

Ab initio investigation of the structural and unusual electronic properties of α-CuSe (klockmannite)

In this article, a computational analysis has been performed on the structural properties and predominantly on the electronic properties of the α-CuSe （klockmannite） using density functional theory. The studies in this work show that the best structural results, in comparison to the experimental values, belong to the PBEsol-GGA and WC-GGA functionals. However, the best results for the bulk modulus and density of states （DOSs） are related to the local density approximation （LDA） functional. Through utilized approaches, the LDA is chosen to investigate the electronic structure. The results of the electronic properties and geometric optimization of α-CuSe respectively show that this compound is conductive and non-magnetic. The curvatures of the energy bands crossing the Fermi level explicitly reveal that major charge carriers in CuSe are holes, whose density is estimated to be 0.86×1022 hole/cm3. In particular, the Fermi surfaces in the first Brillouin zone demonstrate interplane conductivity between （001） planes. Moreover, the charge carriers among them are electrons and holes simultaneously. The conductivity in CuSe is mainly due to the hybridization between the d orbitals of Cu atoms and the p orbitals of Se atoms. The former orbitals have the dual nature of localization and itinerancy.

Structural, elastic and electronic properties of Cu-X compounds from first-principles calculations

The structural, elastic and electronic properties of Cu-X compounds in the Cu-X(X =Al, Be, Mg, Sn, Zn and Zr) systems were predicted systematically by first-principles calculations. The ground state properties such as lattice constant, bulk modulus(B)and it's pressure derivative(B') were predicted by fitting a four-parameter Birch–Murnaghan equation and the elastic constants(cij′s)are determined by an efficient strain-stress method. The calculated lattice parameters and cij′s of these binary compounds agree well with the available experimental data in the literature. In addition, elastic properties of polycrystalline aggregates including bulk modulus(B), shear modulus(G), elastic modulus(E), B/G(bulk/shear) ratio, and anisotropy ratio(AU) are calculated and compared with the experimental and theoretical results available in the literature. Based on electronic density of states(DOS) analysis, it can be revealed that all the compounds in the present work are metallic in nature.