氢对PbZr0.5Ti0.5O3在氮氢混合气氛退火中铁电性能的影响

采用基于密度泛函理论的第一性原理, 针对PbZr0.5Ti0.5O3无氢和含氢的顺电相和铁电相的二层超晶胞, 分别计算了Ti沿c轴位移时体系总能量的变化、电子云密度分布和Ti—O、Zr—O和H—O的重叠布居数. 结果表明, 含氢铁电相的Ti—O键和Zr—O键相对无氢铁电相明显减弱, 氢氧之间较强的轨道杂化使它们趋于形成共价键; 晶格中氢氧键的钉扎效应使含氢情况下的顺电相能量始终低于铁电相能量, 说明氢的引入阻碍了PbZr0.5Ti0.5O3从立方顺电相到四方铁电相的相变, 并推断其为含氢气氛退火过程中PbZr0.5Ti0.5O3铁电性能下降的主要原因之一. 所得结果对于深入理解铁电材料在氮氢混合气氛退火后铁电性能下降的微观机制具有参考价值.     

脉冲激光烧蚀块状靶材的双动态界面研究

给出脉冲激光作用块状靶材的烧蚀模型.根据能量平衡原理,导出烧蚀面的位置随时间的变化关系.利用绝热近似、温度连续性条件和能量平衡原理来获得烧蚀面与固液相界面边界条件.结合热传导方程,利用精确解与积分近似法相结合的方案,给出固液两相的温度分布与时间和位置的变化关系,以及固液相界面的位置随时间的变化规律,并与已有的理论和实验结果进行比较.最后以铝靶为例计算模拟了激光烧蚀的全过程计算. 关键词： 脉冲激光 等离子体 固液相界面 烧蚀面     

Monte Carlo Simulation of Growth of Thin Film Prepared by Pulsed Laser

We use the Monte Carlo simulation method to perform the early growth stage of thin film prepared by pulsed laser deposition.We focus on the number of point defects on the substrate surface varying with the energy density of laser and substrate temperature.The results shows that the laser energy and the substrate temperature strongly affect the morphology and size of the growth islands and the deposition rate of thin film,Our results are in good agreement with the related experimental results.     

Effect of Incident Intensity on Films Growth in Pulsed Laser Deposition

Incident intensity, defined by the amount of particles deposited per pulse, is an important parameter in the film growth process of pulsed laser deposition （PLD）. Different from previous models, we investigate the irreversible and reversible growth processes by using a kinetic Monte Carlo method and find that island density and film morphology strongly depend on pulse intensity. At higher pulse intensities, lots of adatoms instantaneously diffuse on the substrate surface, and then nucleation easily occurs between the moving adatoms resulting in more smaller-size islands. In contrast, at the lower pulse intensities, nucleation event occurs preferentially between the single adatom and existing islands rather than forming new islands, and therefore the average island size becomes larger in this case. Additionally, our results show that substrate temperature plays an important role in film growth. In particular, it can determine the films shape and weaken the effect of pulse intensity on film growth at the lower temperatures by controlling the mobility rate of atoms. Our results can match the related theoretical and experimental results.     

Langevin Simulation of Non-Uniform Granular Gases

We present and study a fractal model of a non-uniform granular system for the first time, based on which wenumerically solve the dynamics actions in the system successfully in one-dimensional case. The multi-mixture is composed of N different particles, whose granularity distribution has the fractal characteristic. The particles are subject to inelastic mutual collisions and obey to Langevin equation between collisions. Far from the equilibrium,i.e. the given typical relaxation time τ of the driving Brownian process is much larger than the mean collision time τc, the results of simulation indicate that the degree of inhomogeneity in the granularity distribution signed by the fractal dimension D of size distribution has great influence on the dynamics actions of the system. The velocity distribution deviates obviously from the Gaussian distribution and the particles cluster more pronouncedly with the larger value of D in the system. The velocity distribution and spatial clnsterization change with D are presented.     

基体电导率对0-3型铁电复合材料高压极化行为及损耗的影响

提出了一个0-3型聚合物基铁电复合材料的直流高压极化模型.模型中考虑了聚合物/铁电陶瓷界面处自由电荷的积聚及极化初始时刻的真实情况,利用拉普拉斯静电场方程,并结合边界条件,得到了直流高压极化过程中复合材料的极化强度、界面电流密度等随时间的演化方程,同时得到介电常数、介质损耗等物理特性的表达式.此外,实验制备了分别以环氧树脂E-44和铁电共聚物P(VDF-TrFE)为基体的两种0-3型铁电复合材料.从理论和实验两方面研究了基体电导率对极化行为以及介质损耗的影响.两方面结果均表明：随基体电导率增加,极化时间缩短,陶瓷相的极化强度及复合材料的整体电性能提高,但是漏电流及介质损耗增加.而且实验结果与直流高压极化模型的预测结果符合. 关键词： 铁电复合材料 电导率 极化 介质损耗     

应用物理专业“ 学科前沿讲座”的 课程教学及考试模式探讨

介绍了应用物理专业“ 学科前沿讲座”的课程开设情况, 对教学的安排、 授课教师选聘做了详细说明. 针对多人授课的模式, 重点讨论了课程考试改革的内容, 并对改革的效果进行了评价     

SrBPO_5:Dy~(3+)荧光粉的制备及光谱性能研究

通过高温固相法制备了用于紫外激发的系列SrBPO_5:Dy~(3+)荧光粉,并对样品进行了XRD分析和发光性能测试。结果表明,合成样品为单一相的SrBPO_5材料;在388 nm紫外光激发下,样品的发射光谱包括485和575 nm两个发射峰。研究了Dy~(3+)浓度,Mg~(2+)加入量,烧结温度以及电荷补偿剂对发射光谱的影响。当Dy~(3+)掺杂摩尔浓度为4 mol%时发光强度最强;随着Mg~(2+)的加入量的增加B/Y峰的强度比不断增加;最佳烧结温度为1 100℃;Na~+作为电荷补偿剂效果最佳。该荧光粉有较强的黄色发射峰,可以增强UV激发的白光LED的黄光成分从而提高其穿透雾霾的能力。     

Effects of Depolarization Field and Interfacial Coupling on the Polarization of Ferroelectric Bilayers

A ferroelectric bilayer model considering depolarization field and interfacial coupling is proposed and the expression of the depolarization field is derived. The spatial profiles of spontaneous polarization and hysteresis loops are calculated using the numerical method with and without considering the depolarization field. The effects of the depolarization field and interfacial coupling on the polarization of second-order ferroelectric bilayers are studied systematically. When interfacial coupling is ferroelectric coupling, the interface spontaneous polarization increases and the area of hysteresis loop becomes larger with increasing coupling. When interfacial coupling is antiferroelectric coupling, the depolarization field makes the central loop become smaller and the shape of the hysteresis loop becomes steep. Meanwhile, as interfacial coupling increases, the outer loops stretch further out horizontally and the size of the central loop widens.     

Crystal Structure,Thermal Behavior and Magnetic Properties of a New Copper（Ⅱ） Complex Based on Biphenyl-2,5,2＇,5＇-tetracarboxylic Acid

A new coordination polymer,[Cu2(bptc)(2,2'-bpy) 2(H2O)]·H2O(2,2'-bpy = 2,2'-bipyridine,H4bptc = biphenyl-2,5,2',5'-tetracarboxylic acid) ,has been synthesized under hydrother-mal conditions. The structure was characterized by single-crystal X-ray diffraction,elemental analysis,IR spectra and thermogravimetric analysis. It crystallizes in triclinic,space group P1 with a = 10.6447(12) ,b = 11.0191(12),c = 16.1253(18) ,α = 79.538(2),β = 88.0720(10) ,γ = 61.6650(10) °,V = 1634.1(3) 3,C36H26Cu2N4O10,Mr = 801.69,Z = 2,Dc = 1.629 g/cm3,μ(MoKα) = 1.370 mm-1,F(000) = 816.0,R = 0.0418 and wR = 0.1135 for 4416 observed reflections with I > 2σ(I) . X-ray analysis shows that the title complex exhibits 1D wavelike [Cu2(bptc) ]n chains with two types of diamond-shaped pores. These 1D chains are linked into a 3D supramolecular structure via O-H···O,C-H···O interactions and weak π···π stacking interactions. There exist H-bonded helices in a right-and left-handed sequence by turns in a 2D layer. Moreover,thermal stability has been studied and magnetic measurements show antiferromagnetic interactions for this complex.