关于铁电相变的一个唯象讨论

从不可逆过程热力学的角度研究了铁电相变中的不可逆性.一级铁电相变中的热滞及铁电体的多畴结构,可以在最小熵产生原理的基础上得到说明.并得出结论,热滞并不是一级铁电相变体系的内禀性质,体系表面的有限性与热滞是有关的. 关键词： 热滞 畴构型 不可逆性 最小熵产生     

烧结温度对La0.1Sr0.9TiO3陶瓷热电性能的影响

利用传统固相反应方法, 分别在1440℃, 1460℃, 1480℃和1500℃烧结条件下, 制备了钙钛矿结构的La_0.1Sr_0.9TiO₃陶瓷样品. 样品的粉末X射线衍射结果显示, 不同烧结温度的La_0.1Sr_0.9TiO₃ 陶瓷样品均为单相的正交结构. 从样品的扫描电子显微照片来看, 随着烧结温度的增加, 平均晶粒尺寸逐渐增大. 在室温至800℃的测试温区, 测试了样品的电阻率和Seebeck系数, 系统地研究了不同烧结温度对样品热电性能的影响. 结果表明, 样品的电阻率在测试温区内随着测试温度的升高先略微降低, 然后逐渐升高;总体来看, 样品的电阻率随烧结温度的升高先增大后降低. 在测试温区内, Seebeck系数均为负值, 表明样品的载流子为电子; 随着测试温度的升高, Seebeck系数绝对值均有所增大;随烧结温度升高, Seebeck系数绝对值逐渐增大后显著降低. 1480℃制备的样品因其相对较低的电阻率和相对较高的Seebeck系数绝对值, 在165℃时得到最大的功率因子21 μW·K^-2·cm^-1.     

三苯基咔咯金属配合物的振动光谱和DFT计算

对三苯基咔咯金属配合物(MTPC, M=Ni, Cu, Co, Mn)的拉曼和红外光谱进行了实验研究. 用DFT方法计算了其基态几何结构以及红外和拉曼光谱,并基于计算结果对测量到的振动谱带进行了局域坐标归属. 研究发现,由于对称性降低,咔咯金属配合物的振动光谱比卟啉金属配合物更为复杂,若干咔咯骨架振动与苯取代基强烈耦合.考察了拉曼和红外谱带频率变化与咔咯环结构的关系,发现随着环内核尺寸的减小,与C^I_αC^I_α键伸缩振动和C?Cm键伸缩振动相关的拉曼谱带频率增加,其中C^I_αC^I_α伸缩振动的拉曼谱带对环内核尺寸的变化更为敏感且呈良好的线性关系,可以作为反映金属咔咯骨架结构变化的特征谱带.     

A Theoretical Study of a Single-Walled ZnO Nanotube as a Sensor for H_2 O Molecules

We have studied the property of single-walled ZnO nanotubes with adsorbed water molecules, and theoretically designed a new sensor for detecting water molecules using single-walled ZnO nanotubes using a combination of density functional theory and the non-equilibrium Green's function method. Details of the geometric structures and adsorption energies of the H 2 O molecules on the ZnO nanotube surface have been investigated. Our computational results demonstrate that the formation of hydrogen bonding between the H 2 O molecules and the ZnO nanotube, and adsorption energies of the H 2 O molecules on the ZnO nanotube are larger than the adsorption energies of other gas molecules present in the atmospheric environment. Moreover, the current-voltage curves of the ZnO nanotube with and without H 2 O molecules adsorbed on its surface are calculated, the results of which showed that the H 2 O molecules form stable adsorption configurations that could lead to the decrease in current. These results suggest that the single-walled ZnO nanotubes are able to detect and monitor the presence of H 2 O molecules by applying bias voltages.     

p型结构的高效有机白光器件

制备了一种高效的p型结构的红光有机发光器件.对比发现这种p型结构的器件在亮度、电流密度以及效率等方面都优于普通的器件.将这种p型结构应用到白光器件上,使用红、绿、蓝三种发光材料作为发光层,通过调节它们各自的发射强度来实现白光发射.优化条件后,制得白光器件的最大电流效率和功率效率分别为19.3cd.A-1和12.1lm.W-1,最大亮度可达到31770cd.m-2,在5到11V驱动电压范围内为较纯正的白光,器件的可重复性好.     

Nb掺杂对还原性烧结的TiO2-δ陶瓷的晶体结构及热电性能的影响

利用传统的固相反应法在还原性气氛1200 ℃下分别制备出不同Nb掺杂量的Ti_1-xNb_xO_2-δ陶瓷样品.样品的粉末X射线衍射(XRD)结果显示:Nb掺杂量x较低时样品为多相混合,当Nb掺杂量x>0.02时样品为单一的四方相金红石型结构.在室温到900 K的测试温区,测试了单相样品(x=0.02,0.03,0.04)的电导率、Seebeck系数和热导率.测试 关键词： 氧化钛陶瓷 热电性能 氧空位     

Theoretical investigation of the thermoelectric transport properties of BaSi2

The full-potential linear augmented plane wave method based on density functional theory is employed to investigate the electronic structure of BaSi 2 . With the constant relaxation time and rigid band approximation,the electrical conductivity,Seebeck coefficient and figure of merit are calculated by using Boltzmann transport theory,further evaluated as a function of carrier concentration. We find that the Seebeck coefficient is more anisotropic than electrical conductivity. The figure of merit of BaSi 2 is predicted to be quite high at room temperature,implying that optimal doping may be an effective way to improve thermoelectric properties.     

Peptide backbone-copper ring structure: A molecular insight into copper-induced amyloid toxicity

Copper ions can promote amyloid diseases that are associated with amyloid peptides, such as type 2 diabetes (T2D), Alzheimer's disease (AD), Parkinson's disease (PD), and amyotrophic lateral sclerosis (ALS). However, the underlying molecular mechanism remains obscure. Here we present that Cu²⁺ is able to specifically bind to the backbone of T2D-related human islet amyloid polypeptide (hIAPP) by forming a ring structure, which causes the reduction of Cu²⁺ to Cu⁺ to produce reactive oxygen species (ROS) and the modulation of hIAPP aggregation. Nuclear magnetic resonance spectroscopy showed that Cu²⁺ bound to the backbone of a turn region, His18—Ser21, which is critical for hIAPP aggregation. Ab initio calculations and x-ray absorption fine structure analyses revealed that Cu²⁺ simultaneously bound with both the amide nitrogen and carbonyl oxygen on the peptide backbone, resulting in a ring structure, and causing the reduction of Cu²⁺ to Cu⁺ to form a hIAPP-Cu⁺ complex. 2',7'-dichlorodihydrofluorescin diacetate fluorescence measurements further indicated that this complex led to enhanced ROS levels in rat insulinoma cells. Additionally, thioflavin T fluorescence and atomic force microscopy measurements denoted that the backbone-Cu ring structure largely modulated hIAPP aggregation, including the inhibition of hIAPP fibrillation and the promotion of peptide oligomerization. These findings shed new light on the molecular mechanism of Cu²⁺-induced amyloid toxicity involving both the enhancement of ROS and the modulation of hIAPP aggregation.     

铁电分子场与Onsager关系

在考虑体系内部相互作用非均匀性的基础上,从不可逆过程热力学的角度,在铁电领域重新引入“分子场”的概念,并给出了“分子场”所满足的热力学方程及物性方程.对铁电相变中的局域性质作了深入探讨 关键词： 分子场 局域性 铁电相变     

溶胶-凝胶法制备Bi0.5Na0.5TiO3陶瓷及其电学特性

用溶胶-凝胶工艺成功制备出Bi05Na05TiO3纳米微粉，并利用此微粉烧结出高致密度的Bi05Na05TiO3陶瓷.这种新工艺制备的Bi05Na05TiO3陶瓷，其压电性能远远高于普通方法制备的陶瓷，其中压电常数d33和机电耦合系数kt分别高达102×10-12C/N和58%.同时发现，对于这种Bi05Na05TiO3陶瓷，室温时只需施加100kV/cm左右的交变电场，就可得到矩形度极好的饱和回线，得到的剩余极化Pr和矫顽场Ec分别为32μC/cm2和61kV/cm.而在100℃以上只需施加35kV/cm的极化电场就可使样品充分极化.