Highly disordered ionic distribution in α-dicalcium silicate for structure relaxation

Dicalcium silicate, which is found in steelmaking slag for dephosphorization, exists as the hexagonal α phase at high temperatures. The α-dicalcium silicate forms a solid solution with tricalcium phosphate in the entire composition range, although the reason for high solubility of phosphorus remains unclear in view of the crystal structure. It has previously been reported that the crystal structure of α-dicalcium silicate consists of a symmetric arrangement of Ca²⁺ ions and SiO₄⁴⁻ tetrahedra, although other polymorphs exhibit asymmetric arrangements. However, because the occupation probability of each atomic site in the α polymorph is not limited to unity, it has not been qualified how these ions are exactly arranged. In this study, the ionic distribution in the α polymorph of dicalcium silicate was evaluated by first-principles calculation based on density functional theory (DFT), as well as by molecular dynamics (MD) simulation with a polarizable ion model optimized by DFT calculation. The results indicated that the completely symmetric ionic arrangement, as reported for the α phase, is the most unstable. Electronic-state calculation and MD simulation indicated that a highly disordered ionic arrangement spontaneously forms in the α-phase crystal for structure relaxation when held at high temperatures, or when phosphorus is incorporated.     

In-situ synthesis of 15R-Sialon from Al-Si3N4-Al2O3 composite at 1500°C via liquid-phase sintering

In this study, alumina-based composite with 12 wt% Al and 16 wt% Si₃N₄ was designed to achieve the synthesis of 15R-Sialon reinforced alumina composite. To investigate the reaction mechanism, two-step sintered Al-Si₃N₄-Al₂O₃ samples at different temperatures ranging from 600°C to 1500°C were prepared and characterized via X-ray diffraction and scanning electron microscope (SEM). The results revealed that 15R-Sialon was synthesized at 1500°C through a novel liquid Si phase sintering and Si₃N₄ played as a precursor and a reactant. First, Si₃N₄ precursor reacted with Al to form intermediate phases AlN and Si, which were not further transformed below 1400°C. When the sintering temperature was 1500°C, the formed Si presented as a liquid phase, under the influence of which plate-like15R-Sialon was generated from Al₂O₃, residual Si₃N₄, and derived AlN. The obtained Si was also involved in the synthesis of 15R-Sialon and completely transformed. In addition to the AlN from Si₃N₄, the AlN deriving from the nitridation of Al may not react with liquid Si. Compared to 15R-Sialon from liquid Si, plate-like 15R-Sialon with smaller size was generated from AlN, SiO, and O₂.     

机械活化对粉煤灰提铝影响研究

为提高粉煤灰中铝提取率, 采用机械活化对粉煤灰进行预处理, 探讨了机械活化对粉煤灰焙烧-酸浸效果的影响。结果表明: 机械活化能提高粉煤灰比表面积、增加反应活性点, 促进活化反应的进行; 通过机械活化, 在Na₂CO₃与Al₂O₃物质的量比1.6、850 ℃下焙烧50 min后酸浸, 铝浸出率达到91.58%。     

A mixed phase lanthanum vanadate in situ induced by graphene oxide/graphite carbon nitride for efficient photocatalytic hydrogen generation

A mixed phase LaVO₄ with high dispersion was in situ induced and implanted in graphene oxide-graphite carbon nitride composite. The obtained nanocomposite (GO–C₃N₄–LaVO₄) showed high and stable photocatalytic activity for hydrogen evolution, which significantly benefited from the improved charge separation and light absorption in the special composite photocatalyst as evidenced by UV–vis spectra, fluorescence spectrum, photocurrent response and electrochemical impedance. The fabrication strategy of mixed phase LaVO₄ in the GO-C₃N₄ provides a new idea for constructing cheap and active organic-inorganic semiconductor photocatalysts for hydrogen generation.     

AP对HATO热分解影响的机制

为详细了解高氯酸铵(AP)对5,5'-联四唑-1,1'-二氧二羟铵(HATO)热分解影响的机制,采用热重-质谱-傅里叶红外光谱(TG-MS-FTIR)联用技术、差示扫描量热法(DSC)、傅里叶红外光谱(FTIR)方法,对HATO和HATO/AP共混物的热分解特性、气体产物以及凝聚相变化进行了研究。结果表明,HATO具有两个连续热分解阶段,HATO/AP共混物则有3个热分解阶段;HATO、AP共混后,HATO使得AP熔融峰消失,AP可使HATO的热分解初始温度提前,热分解时间延长且不影响分解完全性;HATO热分解气体产物有CO_2、N_2O、HCN、NH_3、NO、N_2、H_2O,而HATO/AP共混物热分解产生气体主要有N_2、CO_2、N_2O、HCN、NH_3、H_2O、HCN、NO、HCl、NOCl;另外,采用等转化率法计算HATO和HATO/AP共混物四唑环基团的活化能分别为53.38 kJ·mol~(-1)和60.69 kJ·mol~(-1);通过对比HATO和HATO/AP共混物热分解特性以及凝聚相特征基团的变化,阐释了AP使HATO热分解温度提前的机理很可能是:AP的铵根离子与HATO之间发生了质子转移;推测AP导致HATO热分解时间延长的原因为:HATO/AP共混物产生的NH_3与热分解中间体1,1'-二羟基-5,5-联四唑(BTO)反应生成5,5'-联四唑-1,1'-二氧铵盐(ABTOX)。     

Effect of element Ru on microstructure and creep behaviour of single crystal nickel-based superalloy

By means of creep property measurement and microstructure observation, the influence of element Ru on the microstructure and creep behaviour of single crystal nickel-based superalloy is investigated. The results show that the plate-like μ phase is precipitated along {111} plane of the Ru-free alloy during thermal exposure at 1080°C and creep at 980°C. And the precipitation of μ phase in the alloy with 6(wt)%Mo and 6(wt)%W may be restrained by adding 2% Ru element. Compared to Ru-free alloy, the creep life of the 2% Ru single crystal alloy at 980°C200 MPa increases form 123 h to 333h. Compared to the 2% Ru alloy, the precipitated plate-like μ phase in the Ru-free alloy may promote the initiation and propagation of cracks along the γ matrix up to fracture, which is thought to be the main reason of the alloy having a lower creep resistances and shorter lifetime.     

Preparative Protein Crystallization

Preparative protein crystallization can possibly replace one or more chromatographic steps in downstream processing. The development of such crystallization processes is demanding: first, promising principal crystallization conditions must be identified; second, details about the process must be defined; and third, the crystals have to be separated from the mother liquor without putting harm of their crystalline integrity. State‐of‐the‐art about these three steps is developing fast by (i) employing new screening methods which are based on fundamental understanding of the interaction of the protein molecules, (ii) application of existing concepts of technical bulk crystallization of small molecules to preparative protein crystallization, and (iii) making available specific gentle separation machinery.     

电感耦合等离子体原子发射光谱法在钒钛磁铁矿中钒化学物相分析中的应用

钒钛磁铁矿中钒的化学物相分析一般测定硫化物中钒、钛磁铁矿中钒、硅酸盐中钒和钛铁矿中钒共4项。其中硫化物中钒利用强氧化剂分离,钛磁铁矿中钒利用其强磁性磁选分离,硅酸盐中钒利用氟化铵-硝酸分离,最后从残渣中得到钛铁矿中钒,使用电感耦合等离子体原子发射光谱法(ICP-AES)测定钒。试验对钒钛磁铁矿中钒的相态划分进行了统一,对各相态浸取溶剂进行选择及优化,确定分析谱线并计算检出限。按照实验方法测定3个矿区钒钛磁铁矿中总量钒和各相态钒,总量钒和钛磁铁矿中钒的测定结果与分光光度法测定值相一致;各相态钒测定结果的相对标准偏差(RSD,n=12)大部分在5%以内。各相态钒加和与总量钒进行比较,相对偏差在5%以内,满足《地质矿产实验室测试质量管理规范》要求。     

Ti对铬钼钒模具钢奥氏体化组织与性能的影响

??The microstructure and properties of die steels with Ti and without Ti at different austenitizing temperatures were studied through the combination of thermodynamic calculation and experiment. The results show that the total solution temperature of Cr23C6, Cr7C3, VC, V2C, V8C7, MoC, Mo2C and TiC is 748. 2, 952. 7, 977. 3, 632. 9, 1116. 0, 1131. 2, 645. 3 and 1044. 1??, respectively. Hardness and impact toughness both increase with the increase in temperature. When the austenitizing temperature is above 1200 ??, it has a greater influence on the hardness. Toughness of die steel with Ti is better than that without Ti. The grain becomes coarse and the amount of martensite increases with the increase of temperature. The average grain size of the die steel with Ti is 21. 4??m smaller than that without Ti, and the size of the undissolved phase of the former is about 0. 2??m smaller than that of the latter.