PbTiO3/SrTiO3(010)异质界面上的周期性失配位错及电子富集

It is important to determine the effects of misfit dislocations and other defects on the domain structure, ferroelectricity, conductivity, and other physical properties of ferroelectric thin films to understand their ferroelectric and piezoelectric behaviors. Much attention has been given to ferroelectric PbTiO₃/SrTiO₃ or PbZr_0.2Ti_0.8O₃/SrTiO₃ heterointerfaces, at which improper ferroelectricity, a spin-polarized two-dimensional electron gas, and other physical phenomena have been found. However, those heterointerfaces were all (001) planes, and there has been no experimental studies on the growth of (010) PbTiO₃/SrTiO₃ heterointerface due to the 6.4% misfit between two materials. In this study, we selected an atomically flat (010) PbTiO₃/SrTiO₃ heterointerface grown using a two-step hydrothermal method as the research subject, and this is the first experimental report on that interface. Interfacial dislocations can play a significant role in causing dramatic changes in the Curie temperature and polarization distribution near the dislocation cores, especially when the size of a ferroelectric thin film is scaled down to the nanoscale. The results of previous studies on the effects of interfacial dislocations on the physical properties of ferroelectric thin films have been contradictory. Thus, this issue needs to be explored more deeply in the future. This study used aberration corrected scanning transmission electron microscopy (STEM) to study the atomic structure of a (010) PbTiO₃/SrTiO₃ heterointerface and found periodic misfit dislocations with a Burgers vector of a[001]. The extra planes at the dislocation cores could relieve the misfit strain between the two materials in the [001] direction and thus allowed the growth of such an atomically sharp heterointerface. Moreover, monochromated electron energy-loss spectroscopy with an atomic scale spatial resolution and high energy resolution was used to explore the charge distribution near the periodic misfit dislocation cores. The fine structure of the Ti L edge was quantitatively analyzed by linearly fitting the experimental spectra recorded at various locations near and at the misfit dislocation cores with the Ti³⁺ and Ti⁴⁺ reference spectra. Therefore, the accurate valence change of Ti could be determined, which corresponded to the charge distribution. The probable existence of an aggregation of electrons was found near the a[001] dislocation cores, and the density of the electrons calculated from the valence change was 0.26 electrons per unit cell. Based on an analysis of the fine structure of the oxygen K edge, it could be argued that the electrons aggregating at the dislocation cores came from the oxygen vacancies in the interior regions of the PbTiO₃. This aggregation of electrons will probably increase the electron conductivity along the dislocation line. The physics of two-dimensional charge distributions at oxide interfaces have been intensively studied, however, little attention had been given to the one-dimensional charge distribution. Therefore, the results of this study can stimulate research interest in exploring the influence of the interfacial dislocations on the physics of ferroelectric heterointerfaces.     

Compromising Science by Ignorant Instrument Calibration—Need to Revisit Half a Century of Published XPS Data

X‐ray photoelectron spectroscopy (XPS) is an indispensable technique in modern materials science for the determination of chemical bonding as evidenced by more than 10 000 XPS papers published annually. A literature survey reveals that in the vast majority of cases an incorrect referencing of the binding energy scale is used, neglecting warnings that have been formulated from the early days of the technique. Consequences for the data reliability are disastrous and decades of XPS work require revisiting. The purpose of this Viewpoint is to highlight the existing problems, review the criticism and suggest ways forward.     

Wavelet transforms in separation science for denoising and peak overlap detection

Wavelet transform is a versatile time‐frequency analysis technique, which allows localization of useful signals in time or space and separates them from noise. The detector output from any analytical instrument is mathematically equivalent to a digital image. Signals obtained in chemical separations that vary in time (e.g., high‐performance liquid chromatography) or space (e.g., planar chromatography) are amenable to wavelet analysis. This article gives an overview of wavelet analysis, and graphically explains all the relevant concepts. Continuous wavelet transform and discrete wavelet transform concepts are pictorially explained along with their chromatographic applications. An example is shown for qualitative peak overlap detection in a noisy chromatogram using continuous wavelet transform. The concept of signal decomposition, denoising, and then signal reconstruction is graphically discussed for discrete wavelet transform. All the digital filters in chromatographic instruments used today potentially broaden and distort narrow peaks. Finally, a low signal‐to‐noise ratio chromatogram is denoised using the procedure. Significant gains (>tenfold) in signal‐to‐noise ratio are shown with wavelet analysis. Peaks that were not initially visible were recovered with good accuracy. Since discrete wavelet transform denoising analysis applies to any detector used in separation science, researchers should strongly consider using wavelets for their research.     

位标器动平衡测试系统中的相位测量方法研究

提出了一种相位测量方法,该方法可以准确检测从位标器陀螺仪输出的钟形光电脉冲信号峰值点的位置并以其为时间基准点进行相位测量,并可判断被测两信号之间的时间间隔以及超前滞后关系.针对在现场中的干扰因素,提出了相应的解决措施.该方法电路简单;测量速度快;精度高;可靠性好.     

离子色谱线性梯度淋洗分离阴离子的计算机模拟

建立了使用氢氧化钠淋洗液时用计算机模拟离子色谱梯度淋洗分离阴离子的新方法,研究了在线性梯度淋洗过程中不同时间阴离子在色谱柱中的位置及所在位置的淋洗液浓度,得出阴离子在不同时间的容量因子、迁移速度,通过积分得到保留时间。再根据离子色谱峰峰形变化的规律,得到色谱峰峰形的参数。模拟色谱图保留值与实验值的相对误差小于5%,模拟色谱图的色谱峰峰形与实验所得到的色谱图的色谱峰峰形也非常接近。     

氨基酸官能团的太赫兹振动模式研究

对比于氨基酸的红外分析法,太赫兹波的电子能量更低,可实现无损检测。氨基酸分子内原子振动、分子间氢键的作用、以及晶体中晶格的低频振动均处于太赫兹波段,使其在太赫兹波段具有吸收峰,且不同的氨基酸分子太赫兹吸收峰不同,故可用氨基酸在太赫兹波段的这种“指纹特性”实现氨基酸类物质的定性分析。量子化学分析方法可以应用量子力学的基本原理和方法,研究稳定和不稳定分子的结构、性能及其之间的关系,还可以针对分子与分子间的相互作用、相互碰撞及相互反应等问题进行研究。通过量子化学计算方法计算氨基酸分子的太赫兹吸收谱,可以为氨基酸分子的太赫兹吸收峰匹配分子振动模式,对氨基酸定性分析有一定参考性与指向性,并为实验获取的样品太赫兹时域光谱提供理论支撑,在实验获得太赫兹吸收谱的基础上进行量子化学计算,还能为实验结果进行验证。首先利用太赫兹时域光谱技术获取了谷氨酰胺、苏氨酸、组氨酸的太赫兹吸收谱,分别构建这三种氨基酸样品在实物中以两性离子形式存在的单分子构型,利用量子化学计算方法在完成结构优化后进行太赫兹吸收谱模拟计算。计算结果表明三种氨基酸单分子的太赫兹吸收谱计算结果与实验获取的太赫兹吸收谱差异较大,但在高频段吸收峰峰位基本吻合。通过GaussView分别查看了这三种氨基酸分子在太赫兹段内的吸收峰对应频率处的振转情况,发现在高频段内三种氨基酸分子官能团均只发生转动而未见振动,并且转动模式基本一致。通过对氨基酸官能团的太赫兹吸收谱进行量子化学计算,将官能团在高频段内吸收峰对应频率处的振转模式与三种氨基酸分子在该段内吸收峰对应频率处的振转模式做了对比。研究表明,在氨基酸单分子构型下由量子化学方法计算所得的太赫兹吸收谱中,高频段内计算得出的模拟吸收峰与实验获取的太赫兹吸收峰基本吻合;振转模式分析发现,谷氨酰胺、苏氨酸、组氨酸在太赫兹高频段内的氨基酸官能团振转模式相同,三种氨基酸分子在高频段内的吸收峰主要来源于氨基酸官能团。因此,结合量子化学计算与太赫兹吸收谱可以实现氨基酸类物质的定性分析。     

吸收峰混叠的太赫兹光谱区间组合特征提取算法

太赫兹光谱是物质识别的前沿方法之一。由于不同物质的分子组成或结构各异,许多物质的太赫兹吸收谱会在特定频率上出现吸收峰,可以作为混合物成分检测的重要特征。有效准确地提取这些吸收峰的参数,是提高识别率的关键。多峰拟合算法将光谱曲线拟合成若干个标准峰函数之和,能够同时提取到吸收峰的频率、峰高、峰宽等信息。但是该算法以寻峰算法结果为基础确定吸收峰的大致位置和数量,寻峰结果不一定是最优的拟合结果,而且很难准确识别定位混叠状态的吸收峰。为了提高混叠光谱中吸收峰的识别定位精度,提出以大幅度平滑后的曲线波谷为分界点,将预处理后的光谱分成若干个子区间。然后将子区间组合起来进行多峰拟合,通过遗传算法得到最优的拟合子区间组合和吸收峰频率近似值,拟合时每个子区间中通过峰数递增最优化方法确定拟合的吸收峰数,最后微调优化得到最优的吸收峰频率、峰高值。为了实现物质的识别,通过密度聚类算法得到同一类纯净物在多次测量中的共同吸收峰,以此作为标准数据,通过提出的基于吸收峰特征的光谱匹配算法实现了纯净物和不同含量混合物的快速识别。对10类纯净物的实际光谱数据进行拟合聚类,得到其吸收峰参数,结果与太赫兹光谱数据库一致。通过识别算法对纯净物测试集进行识别的识别率为100%,证明了特征提取和物质识别算法的有效性。对于含有混叠峰的混合物光谱,二阶导数法对葡萄糖-乳糖混合物光谱中被掩盖吸收峰(1.280 THz)的识别率仅为70%,提取到的频率平均值为1.316 THz;而该算法提高识别率至95%,频率平均值为1.281 THz,该算法提高了对混叠峰的分辨能力,能够精确定位混叠峰。对10类纯净物构成的6类不同程度混叠的二元混合物前二、三识别率分别达到90.8%和98.3%,提取到的特征能够有效应用于混合物的成分检测。该算法能够以纯净物数据为标准数据实现成分各异的混合物成分检测,对于太赫兹光谱混合物成分检测有重要意义。     

应用人工神经网络鉴定高效液相色谱峰纯度

首次应用人工神经网络（ａｒｔｉｆｉｃｉａｌｎｅｕｒａｌｎｅｔｗｏｒｋ,简称ＡＮＮ）鉴定色谱峰纯度,根据判定指标,采用改良反向传播算法对系统进行描述和预报,结果正确,收敛较快,具有一定的理论和实用价值。     

城市污水处理过程中有机污染物三维荧光特性的变化规律

采用三维荧光光谱法研究了城市污水处理过程中溶解性有机物的三维荧光特性变化规律。研究结果表明,生活污水中荧光类溶解性有机物主要以类蛋白有机物、UV腐殖质和可见腐殖质为主;污水生物处理前后特征荧光峰中心位置和强度均发生明显的改变,表明污水中有机物的相对组成和含量随生物处理过程而变化。三维特征荧光参数可以反映污水处理过程中污染物的种类、性质和含量变化等丰富信息。其测定迅速简便、灵敏度高,可用于污水处理效果的定性分析、定量评价,易于实现污水处理过程的实时在线监测,指导污水处理工艺的设计、运行、管理和控制。     

植物油中脂肪酸不同定量方法的比较分析

比较峰面积归一化法与标准曲线法两种方法分析植物油中脂肪酸百分比含量的差异.利用气相色谱-质谱联用仪(GC-MS)检测10种市售食用植物油中的8种主要脂肪酸,峰面积归一化法和标准曲线法计算脂肪酸的百分比含量.结果表明,标准曲线法与峰面积归一化法相比,肉豆蔻酸、棕榈酸、十七烷酸、硬脂酸和棕榈油酸所占的百分比升高,而油酸、亚...