Photoelasticity of a MgO single crystal from polarized Brillouin scattering spectroscopy.

MgO is a crystalline solid with significant practical and theoretical value in many fields. Brillouin scattering has long been regarded as a reliable method for accurately measuring the elasticity and photoelasticity of crystals; however, its practical application in photoelasticity has been stagnant. In this paper, three independent photoelastic constants of MgO have been measured for the first time by polarized Brillouin scattering spectroscopy and we have defined a scattering factor containing three photoelastic constants to connect with the Brillouin peak intensity.

[Study on microstructure of jadeite melt and its glass].

Comprehensive experimental as well as theoretical methods were applied to investigate the structure evolution of jadeite in the hot-melt process, especially on the variation of aluminium coordination number. In-situ high temperature Raman spectroscopic technique was used to record the characteristic Raman spectra of jadeite and its melt with the increasing temperature, consequently, density function theory and ab initio calculation methods were applied to analyze the related micro-structures and aluminium coordination number and simulate the Raman spectra. Results showed that aluminum in jadeite crystal is all six-fold and would transform into four-fold coordination at 1 293K while jadeite being melting.

[Microstructure study on bismuth triborate crystal and its melt at high temperature by Raman spectroscopy].

Temperature dependent Raman spectra of BiB3 O6 crystal and its melt were recorded and the microstructure of BiB3 O6 melt was predicted. Multiple theoretical methods including quantum chemistry ab initio calculation and DFT (Density Function Theory) methods were applied to simulate the BiB3 O6 crystal and melt structure and Raman spectra. It was demonstrated that B-O triangles and Bi lattice in the crystal reveal little affected in structure while B-O tetrahedra shows severe distortion with increasing temperature, especially B-O tetrahedra disappears after being completely melt.

[Raman spectroscopic quantitative analysis of cluster structure of binary alkali silicate glasses].

A calibration method for Raman spectroscopic quantitative analysis of binary alkaline silicate glasses is proposed. By applying ab initio quantum chemistry simulation, Raman optical activities (ROA) of various cluster units consisting of silicon-oxygen tetrahedra (SiOT) with different number of non-bridging oxygen (NBO) can be obtained. Thus, experimental results could be calibrated in order to reflect and represent directly the true relative density of various silicon-oxygen tetrahedra existing inside the silicate glasses.

[Temperature dependent Raman spectra and micro-structure study of cuspidine in solid and liquid phases].

Cuspidine plays an important role in conventional metallurgical continuous casting mould flux. An UV laser source was used to record its ambient and high temperature Raman spectra (temperature range: 298-1 723 K) combined with a charge coupled device (CCD) detector. Both increasing and decreasing processes as well as characteristic spectra and shifts in wavenumber were observed.

[Quantum chemistry ab initio calculation study on microstructure and raman spectra of phosphosilicates].

Quantum chemistry ab initio calculation was applied to study the hyperfine structure of ternary alkali phosphosilicates. Restricted Hartree-Fock method (RHF) with the basis sets of 6-31G(d) was employed to optimize geometric structure and calculate Raman spectra of a series of phosphosilicates model cluster structural units. Stress index of tetrahedron (SIT) was introduced to describe and classify the microstructure of ternary alkali phosphosilicates in order to investigate the effect of phosphorus-oxygen tetrahedron on the micro-environment of silicon-oxygen tetrahedron.

[High temperature Raman spectra and structure study of stolzite-structured PbWO4 crystals and its melt].

Raman spectra of stolzite-structured PbWO4 crystal were recorded from 298 to 1 473 K. All the appearing vibrational modes were interpreted and assigned. The most intense mode at 902.

[A study of phonon vibration like modes for aggregation structure in silicate melts by high temperature Raman spectrum].

Silicate melts are special fractal dimension system that is metastable state of near-way order and far-way disorder. In this paper, the size of nanometer aggregation structure and the frequences of phonon vibration like mode in the low dimension silicate series (CaO-Al2O3-SiO2 and Na2-Al2O3-SiO2 series) synthesized via high temperature melting and sol gel methods were measured by means of small-angle X-ray scattering (SAXS), low wavenumber Raman spectrum (LWRS) and high temperature Raman spectrum (HTRS in situ measuring). The nanometer self-similarity aggregation structure(it's size is about a few nm to a few tens nm) and phonic phonon vibration like modes of low temperature silicate gel, high temperature silicate melts and it's quenching glasses phases were obtained.

[Hyperfine structure study of binary sodium phosphates by Raman spectroscopy].

Quantum chemistry ab initio calculation was applied to study the hyperfine structure of binary sodium phosphates. A series of phosphate model clusters were designed to simulate the microstructure of phosphates with different components. Closed-shell Hatree-Fock method (RHF) and the basis sets of 6-31G (d, p) were employed to optimize structures and calculate Raman frequencies of these phosphate model clusters.

[Effect of fluorine in mould fluxes on microstructural units of silicates slag].

In the continuous casting of steel, mold fluxes play an important role in improving surface quality of casting strands and maintaining the continuous casting process. The physiochemical property of mold fluxes is definitely correlated with the microstructure. Fluorides play an important role in modifying the high temperature properties of mold fluxes.

[Raman spectroscopic study of binary PbO-TeO2 glasses].

Raman spectra of lead tellurite glasses and their melts were measured. Results show that four coordinate tellurite units convert into three coordinate units with increasing the concentration of PbO, and the number of non-bridging oxygen bonds (NBO) increases accordingly in this system. Three spectral peaks in the high frequency range were assigned to stretching vibration of bridging oxygen in four coordinate tellurite units (Q(b)), stretching vibration of non-bridging oxygen in four coordinate tellurite units (Q(nb)) and in three coordinate tellurite units (T(nb)).

[High temperature Raman spectroscopy techniques and its applications].

Based on the frequency and time domain characters of heat radiation, high temperature Raman spectroscopy techniques were aralyzed and summarized. Thereby, two high temperature Raman systems were set up. One is an accumulated time-resolved macro-Raman spectroscopy system, and the other is an accumulated time-resolved and confocal coupled micro-Raman spectroscopy system.

[Analysis of different methods for denoising of high temperature Raman spectra].

Combined with time accumulated resolution and space resolution the SU-HTRS(T/S) set has been realized at Shanghai University. It is impossible to avoid noise at high temperature, so different mathematic methods, such as Savitzky-Golay method, FFT and wavelet methods have been adopted for denoising. For various noise levels, the effects of three methods on the peak location, intensity and covering area as well as the smoothing degree of the reduced spectra were analyzed.

[Ab initio calculation of hyperfine structure and Raman spectra of binary alkali metal silicates].

Ab initio calculation method of quantum chemistry was used to optimize several typical binary alkali metals silicates model clusters under restricted Hartree-Fock method with 6-31G(d) basis sets. The symmetric stretching vibrational frequency of non-bridging oxygen in the high frequency range, its Raman optical activity (ROA) and the influence of different cations of those model clusters were also calculated and evaluated with the concept of hyperfine micro-structure. It was shown that the symmetric stretching vibrational frequency of non-bridging oxygen in the high frequency range is related closely to the environmental hyperfine micro-structure, and ROA enhancement of Q3 species occurs as Q4 species is its nearest neighbor.

[Structure and Raman spectra of titanium oxides].

Under the first-principle density functional theory, structures of several titanium oxides (TiO, Ti2O3, Ti3O5, anatase and rutile) were optimized, and the obtained the structure parameter that coincides with the X-ray crystal diffraction result. The optimized structure parameters coincide well with those obtained by X-ray diffraction method. Molecular vibrational modes were also studied and assigned.

[Raman active vibrations of aluminosilicates].

Raman spectra of aluminosilicate minerals, namely kyanite, andalusite, and sillimanite and K2O-Al2O3-SiO2 glasses were recorded. Four alumino-silicon tetrahedral model clusters were calculated by self-consistent (SCF) molecular orbital ab-ini-tio calculation of the quantum chem (QC) method. The result shows a decrease tendency in Raman frequencies in the 800-1200 cm(-1) frequency region with increase in four-coordinated Al content, which is assigned to the Si--Onb symmetry stretching vibrations.

[Raman spectra study of thermal transformation of nephrite cat's eye from Sichuan province].

Raman spectrum and X-ray powder diffraction (XRD) were used to study the process andproduct of thermal transformation of nephrite cat's eye from Sichuan province. The results indicate that upon being heated till 900 degrees C, tremolite in the nephrite cat's eye is dehydrated completely and the appearance of a new characteristic band near 671 cm(-1) indicates the form of a new product. At 1 000 degrees C, the intensity of band near 1014 cm(-1) rises obviously, and the weak bands near 573 cm(-1) and 934 cm(-1) present.

[Raman spectroscopy studies on the aqueous solutions of sodium formate and lithium formate].

The structures of the aqueous solutions of sodium formate and lithium formate are studied according to the growth conditions of the crystals under different supersaturations and temperatures by Raman spectroscopy. The effects of temperature, concentration, supersaturation and cation on the structures of solutions and the structure difference between lithium formate solution and lithium formate monohydrate crystal are analyzed. The result shows that the concentration, temperature and supersaturation effect the structures of the solutions slightly and the cation effects the frequency of the bands greatly.

[Structure analysis on growth solid-liquid boundary layer of BSO crystal at real time].

The micro Raman spectra of solid-liquid boundary layer, the melts and crystal side, were measured at real time, concerning BSO crystal grown with zone-melting method. The structure characters in boundary layer, melts and crystal were analyzed. The process, of which the growth unit structure changed while they transited from melts through boundary layer to crystal lattice, was analyzed.

[High temperature Raman spectra and structure character study of BSO crystal].

The structure character of BSO crystal at room temperature was generalized. The main Raman shifts of lattice vibration at room temperature were interpreted. The Raman spectra of BSO crystal were measured in a temperature range from 293 K to 1123 K with high temperature Raman spectroscopy and time-resolved detection techniques.

Theoretical study of the local structure and Raman spectra of CaO-SiO2 binary melts.

A procedure for the Raman spectra calculation of vitreous and molten silicates was presented in this paper. It includes molecular dynamics MD simulation for the generation of equilibrium configurations, Wilson's GF matrix method for the calculations of eigenfrequencies and corresponding vectors, electro-optical parameters method (EOPM) for the Raman intensity calculations, and the bond polarizability model (BPM) for the determination of polarizability and polarizability derivative. One of the most important characteristics of this procedure is the achievement of the partial Raman spectra of five tetrahedral units, as well as the total spectral envelope.

[Raman spectra study of tellurium dioxide (TeO2) crystal].

The room temperature and high temperature Raman spectra of solid/melt growth boundary layers of TeO2 grown from melt were measured by high-temperature laser-micro-Raman spectrum. By analyzing, vibrational modes of the room temperature Raman spectra peaks of TeO2 crystal from band 200-800 cm-1 were confirmed, the expansion and frequency shift of each peak of the high temperature Raman spectra were interpreted and the possible structure group of the melt was proposed. So, certain foundation for studying the growth theory of functional crystal materials was provided.

[Raman spectroscopic study of silicon-oxygen tetrahedrons microstructure in x CaSiO3.LiBO2 solid solutions].

Raman spectra of xCaSiO3.LiBO2 (by weight ratio, x = 0, 0.25, 0.