CaAl_2Si_2O_8∶Eu,Ce,Tb单基三元掺杂荧光材料的制备及其光谱学特征研究

采用高温固相法制备了CaAl_2Si_2O_8∶Eu,Ce,Tb单基三元掺杂的荧光材料。使用X射线衍射仪(XRD)、拉曼光谱仪(Raman)和荧光分光光度计(PL)等测试手段对该荧光材料进行表征。采用XRD表征了样品的物相组成,测试结果表明稀土离子Eu~(2+)置换Ca~(2+)并没有引起CaAl_2Si_2O_8基质晶格结构的变化。拉曼光谱分析证实了样品中硅氧四面体和铝氧四面体的存在,表明了Eu~(2+)替代Ca~(2+)的数量与晶体形态畸变程度有关,Eu~(2+)进入基质晶格的数量影响着硅(铝)氧四面体的数量。PL测试结果表明样品在325nm光激发下,其发射峰主要表现为426nm(蓝光区)的强宽带发射峰和541nm(绿光区)的弱发射峰,其中426nm处的宽带发射峰可通过高斯拟合成三个位于393,419和474nm的拟合峰;对比分析荧光性能以及同等合成条件下样品荧光强度的不同,确定了该荧光材料在三掺Eu∶Ce∶Tb的摩尔比为1∶1∶1.5时所发射荧光最强。CIE色度图坐标显示三种掺杂比例下制备的荧光材料均发射蓝色荧光,光显色性好,色温低,是一种适合作为紫外-近紫外激发的LED用蓝色荧光材料。     

First principles calculation of the opto-electronic properties of (110) growth axis SiGe superlattices

Using two versions of the first principles full potential linear muffin-tin orbitals method (FPLMTO) which enable an accurate treatment of the interstitial regions, the electronic and optical properties of (110) growth axis Si/SiGe superlattices are investigated. A comparative study with (001) growth axis superlattices is made. In particular, it is found that the bottom of the conduction band (CB) is closer to Γ$\Gamma$ in the (110) system but the optical activity is not enhanced. Furthermore, the absorption spectra of the superlattices are calculated and are found to be quite different from those of bulk Si and Ge but fairly close to their average.     

泄漏Lamb波在固井质量评价中的应用

轻质水泥在油气田固井中的广泛应用使得传统声阻抗测井方式难以准确地对固井水泥胶结质量作出评价。本文基于弯曲型Lamb波传播特征对层状介质胶结质量较为敏感的特点,首先对套管井建立合适的层状介质模型,计算了层状介质的平面波反射系数,从反射系数的角度探讨了在套管井内激发弯曲型Lamb波的条件。然后依据该条件并结合声波角谱理论计算了稳态有限宽脉冲束入射时在套管井内产生的弯曲型Lamb波泄漏波的时间波列信号。通过对泄漏波波列信号的分析,得到了弯曲型Lamb波与套管井水泥胶结质量间的关系。研究表明,入射声波在满足一定条件下可以在套管内激发弯曲型Lamb波,其传播时的衰减率与套管水泥胶结质量以及水泥的声学参数均相关,当水泥为轻质水泥或者普通水泥时,其衰减率随着套管水泥间水层厚度的增加而减小,当水泥为快水泥时,其衰减率随着水层厚度的减小而增加,但当水层厚度减为零即套管水泥胶结良好情况下,其衰减率转而变小。     

Theoretical studies on structure and performance of [1,2,5]‐oxadiazolo‐[3,4‐d]‐pyridazine‐based derivatives

Based on energetic compound [1,2,5]‐oxadiazolo‐[3,4‐d]‐pyridazine, a series of functionalized derivatives were designed and first reported. Afterwards, the relationship between their structure and performance was systematically explored by density functional theory at B3LYP/6‐311 g (d, p) level. Results show that the bond dissociation energies of the weakest bond (N–O bond) vary from 157.530 to 189.411 kJ · mol^?1. The bond dissociation energies of these compounds are superior to that of HMX (N–NO_2, 154.905 kJ · mol^?1). In addition, H1, H2, H4, I2, I3, C1, C2, and D1 possess high density (1.818–1.997 g · cm^?3) and good detonation performance (detonation velocities, 8.29–9.46 km · s^?1; detonation pressures, 30.87–42.12 GPa), which may be potential explosives compared with RDX (8.81 km · s^?1, 34.47 GPa ) and HMX (9.19 km · s^?1, 38.45 GPa). Finally, allowing for the explosive performance and molecular stability, three compounds may be suggested as good potential candidates for high‐energy density materials. Copyright © 2016 John Wiley & Sons, Ltd.     

Strategy of improving the stability and detonation performance for energetic material by introducing the boron atoms

A novel stable energetic compound (E)‐1,2‐diamino‐1,2‐dinitrodiboron (DANB) was theoretically designed based on the structure of 1,1‐diamino‐2,2‐dinitroethene (FOX‐7). Atomization method in combination with Hess' law was used to predict the heat of formation. The detonation velocity (D) and detonation pressure (P) of DANB were approximatively estimated by using Kamlet–Jacobs equations. As a result, DANB has huge heat of formation (2013.5 kJ/mol) and specific enthalpy of combustion (?26.4 kJ/g). Furthermore, DANB possesses high crystal density (1.85 g/cm³) and heat of detonation (5476.0 cal/g), which lead to surprising detonation performance (D = 10.72 km/s, P = 51.9 GPa) that is greater than those of FOX‐7 (D = 8.63 km/s, P = 34.0 GPa) and CL‐20 (D = 9.62 km/s, P = 44.1 GPa). More importantly, DANB is very stable because its bond dissociation energy of the weakest bond (BDE = 357.8 kJ/mol) is larger than those of the most common explosives, such as FOX‐7 (BDE = 200.4 kJ/mol), CL‐20(BDE = 209.2 kJ/mol), HMX(BDE = 165.7 kJ/mol), and RDX (BDE = 161.4 kJ/mol). Therefore, our results show that DANB is a promising candidate for stable and powerful energetic material.     

Investigation of the (√3 × √3)R30°-Cu2Si/Cu(1 1 1) surface alloy using DFT

The electronic structure of the FCC, HCP and 2-fold bridge phases of the (√3 × √3)R30°-Cu₂Si/Cu(1 1 1) surface alloy have been investigated using LCAO-DFT. Analysis of the total electron density, partial density-of-states (PDOS) and crystal orbital overlap population (COOP) curves for the system have shown a surprising similarity between the intra- and inter-layer Si-Cu bond for each phase. Low hybridization between the Si 3s and 3p orbitals results in a low directionality of the Si-Cu bond within each of phase. The Si 3s orbitals are shown to form covalent bonds with their surrounding Cu atoms whereas the Si 3p and 3d orbitals are shown to form combinations of covalent and metallic bonds. The Si-Cu interaction is shown clearly to extend to the second layer of the alloy in deference to previous studies of Si/Cu alloys.     

一种由自由电子能带模型计算费米能级的方法

对面心立方（fcc)、体心立方（bcc)和六角密堆积（hcp)三种不同结构的晶体,在假设它们的原胞中包含8个价电子并将价电子近似为自由电子的情况下,采用“自由电子气理论”和“自由电子能带模型”,研究其根据费米球确定的费米能级EF与根据自由电子能带模型计算的平均键能Em。研究结果表明,由自由电子能带模型计算所得3种不同结构晶体（因而电子密度也不一样）的平均键能Em等于各自自由电子系统的费米能级EF。平均键能Em是我们在异质结带阶理论计算中建议的一种参考能级,研究结果在深化对平均键能Em物理实质认识的同时,提供了一种借助于自由电子能带模型计算自由电子系统费米能级EF的新方法。     

铸造锌合金中铝、铜、镁、铁、硅、镉的 ICP-AES法测定

采用ICP-AES法测定了铸造锌合金的铝、铜、镁、铁、硅、镉6种元素。并研究了基体对6种被测元素以及被测元素间的干扰。进行了酸度与内标用量试验,以及精密度、准确度、回收率试验,获得了满意的结果。     

乳腺癌组织中蛋白质与核酸分子氢键特征的研究

正常乳腺组织与乳腺癌组织的红外光谱之间存在明显而规律的差异,其中包括蛋白质与核酸等生物分子的氢键缔合方式和程度上的不同。光谱的变化主要表现在：（1）蛋白质的酰胺Ⅰ带,N－H基团和某些氨基酸残基上C－O（H）基团的振动谱带;（2）核酸分子中磷酸二酯的反对称伸缩振动谱带和配对的碱基N－H基团振动等谱带上。氢键是维系和促进蛋白质与核酸高级结构形成的重要作用力,癌变时氢键的变化与癌细胞的特殊生物学行为密切相关,因此有可能利用氢键的这些光谱特征作为乳腺癌诊断和预测癌变可能性的指标。     

微波电子回旋共振等离子体增强化学气相沉积法沉积氟化非晶碳薄膜的研究

使用三氟甲烷和苯的混合气体,利用微波电子回旋共振等离子体增强化学气相沉积法制备了F/C比在0.11—0.62之间的α-C∶F薄膜.研究了微波功率对薄膜沉积和结构的影响,发现微波功率的升高提高了薄膜的沉积速率,降低了薄膜的F/C比,也降低了薄膜中CF和CF₃基团的密度,而使CF₂基团的密度保持不变.在高微波功率下可以获得主要由CF₂基团和C=C结构组成的α-C∶F薄膜.薄膜的介电频率关系(1×10³—1×10⁶Hz)和损耗频率关系(1×10²—1×10⁵Hz)均呈指数规律减小,是缺陷中心间简单隧穿引起的跳跃导电所致.α-C∶F薄膜的介电极化主要来源于电子极化 关键词： 氟化非晶碳薄膜 ECR等离子体沉积 键结构 介电性质