Stability and electronic properties of carbon in α-Al2O3

The stability and electronic properties of carbon in α-Al₂O₃ are investigated using density functional theory. In the host lattice, the substitutional C prefers the Al site under the O-rich conditions, whereas the O site is preferred by carbon under the Al-rich conditions. The calculated results predict a direct relationship between the thermodynamic and optical transition levels with the degree of the local distortion induced by C in the alumina lattice. We also find C at the O site acts as a charge compensator to stabilize the F⁺ center, thereby enhancing the TL signal at 465 K. Also, C at Al site can serve as electron traps for TL emission process in α-Al₂O₃.     

Influence of hydrothermally modified γ-Al2O3 on the properties of NiMo/γ-Al2O3 catalyst

The influence of hydrothermal modification of γ-Al₂O₃ on the properties of NiMo/γ-Al₂O₃ catalyst was investigated in this paper. The experimental results showed that the use of the modified γ-Al₂O₃ in the preparation of the NiMo/γ-Al₂O₃ catalyst led to the increase of the dispersion of the surface Mo and Ni oxides, favored the formation of the poly-molybdates and promoted the reduction of the active Mo oxides owing to the increase of the surface acidity of the modified γ-Al₂O₃. Therefore, the NiMo/γ-Al₂O₃ catalyst supported on the modified γ-Al₂O₃ exhibited a higher hydrodenitrogenation (HDN) activity than that supported on the untreated γ-Al₂O₃ in the temperature range of 300-340 °C.     

Growth of α-Al2O3:C crystal with highly sensitive optically stimulated luminescence

In this work, an α-Al₂O₃:C crystal was directly grown by the temperature gradient technique (TGT) using Al₂O₃ and graphite powders as the raw materials. The optical, optically stimulated luminescence (OSL) properties and dosimetric characteristics of as-grown crystal were investigated. As-grown α-Al₂O₃:C crystal shows strong absorption band at 205, 230 and 256 nm. Three-dimensional thermoluminescence (TL) emission spectrum of the crystal shows a single emission peak at ∼415 nm. The OSL decay curve can be fitted to two exponentials, the faster component and the slower component. The OSL response of the crystal shows a linear-sublinear-saturation characteristic. As-grown α-Al₂O₃:C crystal shows excellent linearity in the dose range from 5×10⁻⁶ to 50 Gy. For doses higher than the saturation dose (100 Gy), the OSL sensitivity decreases as the dose increases.     

Improving protein resistance of α-Al2O3 membranes by modification with POEGMA brushes

A kind of protein-resistant ceramic membrane is prepared by grafting poly(oligo (ethylene glycol) methyl ether methacrylate) (POEGMA) brushes onto the surfaces and pore walls of α-Al₂O₃ membrane (AM) by surface-initiated atom-transfer radical polymerization (SI-ATRP). Contact-angle, Fourier-transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA) and field-emission scanning electron microscopy (FESEM) were measured to confirm that the surfaces and pore walls of the ceramic porous membranes have been modified by the brushes with this method successfully. The protein interaction behavior with the POEGMA modified membranes (AM-POEGMA) was studied by the model protein of bovine serum albumin (BSA). A protein-resistant mechanism of AM-POEGMA was proposed to describe an interesting phenomenon discovered in the filtration experiment, in which the initial flux filtrating BSA solution is higher than the pure water flux. The fouling of AM-POEGMA was easier to remove than AM for the action of POEGMA brushes, indicated that the ceramic porous membranes modified with POEGMA brushes exhibit excellent protein resistance.     

Electronic and crystal structure of α- and β-CeIr2Si2

We present the results of XRD, magnetization, resistivity and specific heat measurements of CeIr₂Si₂ single crystals for both, the low-temperature α-phase and the high-temperature β-phase, respectively. The α-phase adopts the tetragonal ThCr₂Si₂-type whereas the β-phase forms in the CaBe₂Ge₂-type structure. Both the phases remain paramagnetic down to low temperatures, nevertheless both, the magnetization and resistivity exhibit pronounced anisotropy in the whole temperature range of measurements (2-300 K). Results of fitting the temperature dependence of the susceptibility within the interconfiguration-fluctuation model point to the Ce valence fluctuating between 3+ and 4+. The α-phase behaves as a Fermi-liquid (FL) at low temperatures whereas the β-phase exhibits non-Fermi-liquid (NFL) features. The results are discussed in context of other similar polymorphic compounds.     

Electronic and thermodynamic properties of α-Pu2O3

Based on density functional theory+U$\text{density functional theory}+U$ calculations and the quasi-annealing simulation method, we obtain the ground electronic state for α-Pu₂O₃ and present its phonon dispersion curves as well as various thermodynamic properties, which have seldom been theoretically studied because of the huge unit cell. We find that the Pu–O chemical bonding is weaker in α-Pu₂O₃ than in fluorite PuO₂, and subsequently a frequency gap appears between oxygen and plutonium vibration density of states. Based on the calculated Helmholtz free energies at different temperatures, we further study the reaction energies for Pu oxidation, PuO₂ reduction, and transformation between PuO₂ and α-Pu₂O₃. Our reaction energy results are in agreements with available experiment. And it is revealed that high temperature and insufficient oxygen environment are in favor of the formation of α-Pu₂O₃.     

Shape-dependent local internal stress of α-Cr2O3 nanocrystal fabricated by pulsed laser ablation

The α-Cr₂O₃ single-crystal nanocondensates were fabricated by pulsed laser ablation in air and characterized by analytical electron microscopy regarding shape-dependent local internal stress of the anisotropic crystal. The nanocondensates formed predominantly as rhombohedra with well-developed surfaces and occasionally hexagonal plate with thin edges and blunt corners. Such nanocondensates showed Raman shift for the CrO₆ polyhedra, indicating a local compressive stress up to ca. 4 GPa on the average. Careful analysis of the lattice fringes revealed a local compressive stress (0.5% strain) at the thin edge of the hexagonal plates and a local tensile stress (0.3–1.0% strain) near the relaxed , , and (0 0 0 1) surfaces of truncated rhombohedra. The combined effects of nanosize, capillarity force at sharp edge, and specific surface relaxation account for the retention of a local internal compressive stress built up in an anisotropic crystal during a very rapid heating–cooling process.     

A deep insight into arsenic adsorption over γ-Al2O3 in the presence of SO2/NO

Arsenic is easily evaporated during coal combustion, which not only raises serious environmental concerns but also results in the deactivation of catalyst in selective catalytic reduction (SCR) systems. It is a promising method to use sorbents for the capture of arsenic vapors (As₂O₃(g)) before As-containing flue gas entering SCR catalyst. However, arsenic has a strong affinity with sulfur in coal and SO₂ in the coal combustion flue gas strongly suppresses As₂O₃(g) capture by typical Ca/Fe-based sorbents. This study estimated the selective capture of As₂O₃(g) by γ-Al₂O₃ and the effects of SO₂ and NO on the arsenic adsorption were investigated. The results showed that As₂O₃(g) adsorption over γ-Al₂O₃ was effectively conducted at temperatures ranging from 300 to 400 °C. In the reacted γ-Al₂O₃, arsenic was predominantly in the form of As³⁺ through reactions with Al-O bonds and positive charged alumina ions. SO₂ was slightly adsorbed on γ-Al₂O₃, which had a limited effect on arsenic adsorption. The adsorption of SO₂ on γ-Al₂O₃ mainly occurred on the sites of hydroxyl groups (Al-OH) and few adsorbed SO₂ was bound with positive charged alumina ions. NO was catalytically oxidized by γ-Al₂O₃ and released as NO₂. Nevertheless, NO competed with As₂O₃(g) to adhere to positive charged alumina ions and strongly suppressed arsenic adsorption over γ-Al₂O₃. Fortunately, in the presence of SO₂, NO was mostly transformed into intermediate (-SO₃NO) at the sites of Al-OH on γ-Al₂O₃. As a result, the adverse effect of NO on the adsorption of As₂O₃(g) was weakened.     

共沉淀ZnO/γ-Al2O3体系EXAFS研究

用XRD和EXAFS研究了200°C,300°C,450°C,800°C焙烧的共沉淀ZnO/γ-Al₂O₃体系.通过EXAFS分析得到了Zn原子的径向分布函数,并针对第一配位层做了定量的拟合,结果是体系中第一层锌氧Zn-O保持ZnO中的四配位结构.文中还对第二层配位峰的变化趁势做了分析.     

Anomalous magnetic properties of an iron film system deposited on fracture surfaces of α-Al2O3 ceramics

An iron film percolation system is fabricated by vapour-phase deposition on fracture surfaces of α-Al2O3 ceramics. The zero-field-cooled （ZFC） and field-cooled （FC） magnetization measurement reveals that the magnetic phase of the film samples evolve from a high-temperature ferromagnetic state to a low-temperature spin-glass-like state, which is also demonstrated by the temperature-dependent ac susceptibility of the iron films. The temperature dependence of the exchange bias field He of the iron film exhibits a minimum peak around the temperature T=5 K, which is independent of the magnitude of the cooling field Hcf. However, for T 〉 10K, （1） He is always negative when Hcf=2kOe and （2） for Hcf= 20 kOe （1Oe≈80 A/m）, He changes from negative to positive values as T increases. Our experimental results show that the anomalous hysteresis properties mainly result from the oxide surfaces of the films with spin-glass-like phase.     

Relaxation structure analysis of Li inserted γ-Fe2O3

γ-Fe₂O₃ has a spinel structure with cation vacancy and is expected to perform as a favorable electrode material for secondary lithium-ion battery. When lithium is inserted electrochemically into γ-Fe₂O₃, prolonged potential change is observed after the insertion. In this study, we inserted various amount of Li into γ-Fe₂O₃ (x = 0.66, 1.1, 1.5 in terms of Li_XFe₂O₃), then made the circuit open, measured X-ray diffraction (XRD) patterns at various elapsed time, and analyzed the crystal structure change of γ-Fe₂O₃ with time by the Rietveld method. The X-ray Rietveld analysis revealed that the iron occupancy of 8a site decreased and that of 16c site increased with lithium insertion process and after lithium insertion, the iron occupancy of 8a site increased and that of 16c site decreased gradually with relaxation time. It is indicated that lithium prefer 8a site to occupy kinetically, on the other hand, prefer 16c site thermodynamically.     

A comparison of electronic structure and optical properties between N-doped β-Ga2O3 and N-Zn co-doped β-Ga2O3

The electronic structure and optical properties of N-doped β-Ga₂O₃ and N-Zn co-doped β-Ga₂O₃ are investigated by the first-principles calculation. In the N-Zn co-doped β-Ga₂O₃ system, the lattice parameters of a, b, c, V decrease and the formation energy of N-Zn co-doped β-Ga₂O₃ is smaller in comparison with N-doped β-Ga₂O₃. There are two shallower acceptor impurity levels in N-Zn co-doped β-Ga₂O₃. Comparing with N-doped β-Ga₂O₃, the major absorption peak is red-shifted and the impurity absorption edge is blue-shifted for N-Zn co-doped β-Ga₂O₃. The results show that the N-Zn co-doped β-Ga₂O₃ is found to be a better method to push p-type conductivity in β-Ga₂O₃.     

Low-temperature deposition of α-Al2O3 films by laser chemical vapor deposition using a diode laser

We prepared Al₂O₃ films by laser chemical vapor deposition (LCVD) using a diode laser and aluminum acetylacetonate (Al(acac)₃) precursors and investigated the effects of laser power (P_L), deposition temperature (T_dep), and total pressure (P_tot) in a reaction chamber on the crystal phase, microstructure, and deposition rate (R_dep). An amorphous phase was obtained at P_L = 50 W, whereas an α-phase was obtained at P_L > 100 W. At P_L = 150 and 200 W (1 0 4)- and (0 1 2)-oriented α-Al₂O₃ films were obtained, respectively. The R_dep of α-Al₂O₃ films increases with decreasing P_L and P_tot. Single-phase α-Al₂O₃ film was obtained at T_dep = 928 K, which is about 350 K lower than that obtained by conventional thermal CVD using Al(acac)₃ precursor.     

α-Al2O3:C晶体的热释光和光释光特性

以高纯α-Al₂O₃和石墨为原料,采用温梯法生长了α-Al₂O₃：C晶体,使用Ris TL/OSL-DA-15型热释光和光释光仪研究了其热释光和光释光特性.α-Al₂O₃：C晶体在462K附近有单一热释光峰,发射波长位于410nm.随着辐照剂量的增加,热释光强度逐渐增强,462K的热释光特征峰位置保持不变.α-Al₂O₃：C晶体的 关键词： 2O₃：C')" href="#">α-Al₂O₃：C 热释光 光释光     

Eu2O3在η-Al2O3和SiO2上固体-固体表面相互作用的研究

用穆斯堡尔谱和X射线衍射技术研究了Eu₂O₃在η-Al₂O₃和硅胶上的固体表面吸附。 关键词：     

Preparation and high-temperature properties of Au nano-particles doped α-Al2O3 composite coating on TiAl-based alloy

Au nano-particles doped α-Al₂O₃ composite coatings were successfully prepared on TiAl-based alloy by electrodeposition, using the Al₂O₃ sols with minor addition of HAuCl₄ solution. The even distribution of Au nano-particles (<2.0 wt.%) in the α-Al₂O₃ matrix has been observed. Isothermal oxidation tests of the samples coated with the as-prepared novel coatings at 900 °C in static air for 200 h shown that the oxygen inward diffusion can be effectively suppressed to a low level. The results of high-temperature cyclic oxidation test at 900 °C in air revealed that the oxidation and spallation resistance of TiAl-based alloy were improved significantly under thermal cycling. In the as-prepared coatings, cracks were shielded by means of crack bridging and the fracture resistance of the formed scales can be improved by toughening effects of the composite structure. Surface scratching tests after the cyclic oxidation exhibited that the adhesion of the formed composite scale on TiAl-based alloy was remarkably improved by the Au nano-particles doped α-Al₂O₃ composite coating.     

α-Al2O3单晶的热释光和光释光特性

研究了纯α-Al₂O₃单晶的热释光发光曲线和三维发光谱，以及光释光衰变曲线，对它们的发光机理和剂量学特性进行了分析和讨论.实验观察到α-Al₂O₃单晶β射线照射后立即测量的热释光发光曲线，有峰温为76℃和207℃两个发光峰.经γ射线照射数小时后测量的三维发光谱，只有峰温207℃波长为416 nm发光峰，它与α-Al₂O₃:C晶体的发光波长基本相同，是受热激发到导带的电子与F< 关键词： 2O₃')" href="#">α-Al₂O₃ 三维发光谱 TL/OSL剂量响应     

Density functional theory study on activity of α-Fe2O3 in chemical-looping combustion system

The dominant growth planes (0 0 0 1) and (1 1 0 2) have been used to investigate the activity of the natural α-Fe₂O₃ in chemical-looping combustion system based on density functional theory (DFT) calculations. In the chemical-looping combustion system, CO is selected as the probe fuel gas to detect the activities of the different surfaces. CO interacts stronger to Fe₂O₃ (1 1 0 2) than Fe₂O₃ (0 0 0 1). CO can be oxidized into CO₂ species directly on Fe₂O₃ (1 1 0 2) rather than Fe₂O₃ (0 0 0 1). The formation of CO₂ accompanying with a transformation from hematite to magnetite acted as the key step for the reduction process of hematite.     

Theoretical investigation on the optical absorption spectra and local lattice structure of α-Al2O3:Yb crystals

In this paper, the optical absorption spectra of Yb³⁺ in the α-Al₂O₃ crystal are reasonably explained by using the superposition model and local lattice structure analysis. Based on these studies, we find that the local geometrical structure around the Yb³⁺ ions possesses an elongated trigonal distortion above the O²⁻-triangle and a compressed trigonal distortion in the lower one.