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.     

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.     

尿素晶体线性和非线性光学系数的计算

本文使用从头计算平面波赝势法计算了尿素晶体的电子能带结构、线性和非线性光学系数,折射率和倍频系数的计算结果与实验结果基本符合.计算发现尿素晶体中C、N和O元素的2p轨道电子态发生了明显杂化,而能量较高的2p轨道电子态的杂化是其非线性光学效应的主要来源.     

三维无机－有机杂化骨架微孔材料Zn3(bpdc)3(4,4′-bpy)·DMF·2H2O的合成与结构

合成了一个具有三维骨架结构的无机－有机杂化微孔材料Zn3(bpdc)3(4,4′- bpy)·DMF·2H2O,并通过ICP和X射线单晶衍射分析等手段对其结构进行了表征。 晶体属于正交晶系,Pbcn空间群,晶胞参数a=1.4532(3)nm,b=2.5037(5)nm,c=1. 8184(4)nm,V=6.616(2)nm^3,Z=8,Dc=1.296g/cm^3,Mr=645.58,μ=1.145mm^-1,F（ 000）＝2656。最后的一致性因子为R＝0.0705,Rw=0.2056。     

冲击加载参数对纯铝中微孔洞长大动力学行为的影响

采用LS-DYNA瞬态动力学有限元程序研究了冲击加载参数对纯铝中微孔洞长大的动力学行为的影响,结果显示：（1）在孔洞周围塑性应变场的驱动下,微孔洞呈现球形快速长大,长大速率与冲击加载应力的峰值相关;（2）无论是改变飞片厚度,还是样品分层技术,微孔洞半径的增长量随着加载持续时间而增大;（3）微孔洞半径相对增长量随着载荷冲量呈线性变化关系,在载荷冲量恒定条件下,冲击加载应力强度与持续时间之间可以相互进行＂等效＂.     

Enhancement of water self-diffusion at super-hydrophilic surface with ordered water

It has been well acknowledged that molecular water structures at the interface play an important role in the surface properties, such as wetting behavior or surface frictions. Using molecular dynamics simulation, we show that the water self-diffusion on the top of the first ordered water layer can be enhanced near a super-hydrophilic solid surface. This is attributed to the fewer number of hydrogen bonds between the first ordered water layer and water molecules above this layer, where the ordered water structures induce much slower relaxation behavior of water dipole and longer lifetime of hydrogen bonds formed within the first layer.     

Diffuse dielectric anomaly of （Na0.5K0.5Bi）0.5TiO3 crystal at high temperature

This paper investigates the dielectric properties of (Na_0.5K_0.5Bi)_0.5TiO₃ crystal at intermediate frequencies (1kHz \le f \le 1MHz) in the temperature range of 30--560℃. A pronounced high-temperature diffuse dielectric anomaly has been observed. This dielectric anomaly is shown to arise from a Debye-like dielectric dispersion that slows down following an Arrhenius law. The activation energy E_r obtained in the fitting process is about 0.69eV. It proposes that the dielectric peak measured at low frequency above 400℃ is not related to the phase transition but to a space-charge relaxation.     

铋层化合物Sr1+xBi4-xTi4-xTaxO15(x=0—1)陶瓷的介电和铁电特性

研究了铋层化合物Sr1+xBi4-xTi4-xTaxO15(x=0—1)陶瓷的介电和铁电特性.研究发现随着x值的增大,材料的居里点由540℃降到30℃左右,但材料始终具有铁电性.对于SrBi4Ti4O15陶瓷施加120kVcm的电场仍无法得到饱和的回线,此时的剩余极化和矫顽场分别约为7μCcm2和73kVcm.对于x=04—05的材料由于它们同时具有较高的居里温度300℃—360℃,较大的剩余极化7—8μCcm2和较小的矫顽场37—47kVcm,因此是一类性能较为优良的铁电材料. 关键词： 居里温度 剩余极化 矫顽场     

CaCu3Ti4O12陶瓷的微观结构和电学性能

利用传统的固相反应工艺,在不同的烧结温度下制备了一系列的CaCu3Ti4O12陶瓷样品,考察了其微观结构以及介电和复阻抗方面的电学性质.研究发现这些样品在微观结构方面可分为三种类型,高介电性与微观结构有着密切的关联性.室温下,样品的低频介电常数随陶瓷晶粒尺寸的增大而提高.随着测试温度的升高,不同微观结构类型的样品呈现出不同的电学性质的变化,但其中也存在着一些相同的特征.高温下,介电频谱呈现出一个低频介电响应和两个类Debye型弛豫色散,复阻抗谱呈现出三个Cole-Cole半圆弧.将实验上观测到的电学性质的起因归于陶瓷多晶微结构中的晶畴、晶界和晶粒内的缺陷.