基于Weiss分子场理论对极性液体中静态介电常数随温度变化及其相应取向关联的研究

迄今为止,并没有被普遍接受的液体静态介电常数的微观理论模型, 主要原因是对属于强关联系统的液体中分子之间的取向关联特征仍不十分清楚. 本文基于Weiss分子场理论(WMFT), 对水(water, H₂O)、甲醇(methanol, CH₄O)、乙醇(ethanol, C₂H₆O)和正丙醇(1-propanol, C₃H₈O)等4种极性液体中静态介电常数, 具体为Curie-Weiss常数、Curie温度和Weiss分子场因子随温度变化规律进行分析研究, 得出上述液体中: 1)铁电关联(ferroelectric correlation, FC)和反铁电关联(anti-ferroelectric correlation, AFC)共存, 且FC比AFC强得多, 以及随温度降低FC减弱和/或AFC增强; 2)结构均匀的WMFT不能定量描述上述液体中足够低的温度下反常大的静态介电常数. 可以想象FC和较弱AFC的共存必然导致极性液体中关联序的空间不均匀, 由此作者提出了空间不均匀关联序的粗粒近似的Weiss分子场理论, 并用此理论对上述液体中静态介电常数随温度快速变化的行为进行了解释. 上述结果对深入认知液体物理学, 包括玻璃化转变机制的探索, 无疑是有价值的.     

结构相变的规范场理论

 本文首先从场论的观点出发，构造了完整晶体的拉氏函数——晶体声子场的拉氏函数。利用晶体声子场在局域群G=SO(3)下的对称性破缺，引入了缺陷规范场。借助于场论中的真空对称性自发破缺和缺陷规范场理论，很自然地把缺陷引到结构相变的研究中。我们给出了相变温度θ_c，入点的热容量的跃变值ΔC_v，及序参数Φ_i的计算公式。从公式中，明显可看出缺陷对相变温度、热容变化值及序参数的影响。另外，我们确定了缺陷规范场理论中的耦合常数g。最后，我们给出了由压力引起的结构相变（如冲击相变）的一种可能的机理。     

锆钛酸钡陶瓷的电场诱导相变特性研究

Ba（Zr0.2Ti0.8）O3（BZT）陶瓷，其铁电相变温度接近室温。对BZT陶瓷的电场诱导相变进行了研究，结果表明介电常数随着电场的增加而减小，预示着电场诱导相变行为。电场强度影响陶瓷的介电常数峰值的位置，并且在广泛温度范围内影响介电常数的大小。介电常数峰值位置随电场的变化量△Tm与电场满足如下关系：△Tm～E^2/3，说明BZT发生了类似的二级相变行为。     

锆钛酸钡陶瓷的电场诱导相变特性研究

Ba(Zr0.2Ti0.8)O3(BZT)陶瓷,其铁电相变温度接近室温.对BZT陶瓷的电场诱导相变进行了研究,结果表明介电常数随着电场的增加而减小,预示着电场诱导相变行为.电场强度影响陶瓷的介电常数峰值的位置,并且在广泛温度范围内影响介电常数的大小.介电常数峰值位置随电场的变化量ΔTm 与电场满足如下关系:ΔTm ～ E2/3,说明BZT发生了类似的二级相变行为.     

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     

范德瓦尔斯方程的分子平均场理论推导

利用气体分子动理论和分子平均场理论,导出了真实气体物态方程--范德瓦尔斯方程,并与统计力学严格的理论推导结果作比较,得到了反映真实气体分子作用域大小的一个较为具体的参考值.     

摩擦基板间液晶薄层的分子场理论

提出一种新的表面作用势用于描写摩擦基板对液晶分子的作用.通过分子场理论研究摩擦基板间的液晶薄层,基板作用使液晶分子沿面平行排列.采用Lebwohl Lasher模型,将分子质心固定在简单立方晶格的格点上.对20个分子层构成的液晶薄层进行了数值计算.存在3种分子优先取向方向不同的状态,优先取向方向沿摩擦方向的状态具有最低自由能,并考虑了基板作用引起的双轴对称性.     

马氏体相变的相场模型研究进展

马氏体相变是一种无扩散位移型一阶相变,会形成针状、表面浮凸等复杂的特征微结构。马氏体相变的特征微结构会显著影响材料的宏观物理力学特性,相关研究具有重要的科学和工程价值。相场模型具有可处理复杂界面演化问题的独特优势,已成为模拟马氏体相变的有力的理论与计算工具。概述了马氏体相变相场模型的研究进展,并分析了相场模型应用于弱马氏体相变和重构型马氏体相变的特点。     

冲击波诱导Nd_2Fe_(14)B磁相变的理论计算研究

根据Nd2Fe14B的冲击加载实验,计算了3.3—7.2 GPa压力范围内冲击波阵面上压力与温度的关系.基于分子场理论,引入压力等效场,改进了双亚点阵理论模型,并分析了在不同温度和压力下Nd2Fe14B的磁性转变机理.计算了压力对Nd2Fe14B磁致伸缩系数、磁化率、磁化强度以及居里温度的影响,给出了Nd2Fe14B发生铁磁–顺磁相变的压力和温度判据.计算结果表明:压力使Nd2Fe14B的居里温度逐渐向低温区转移,当压力从0 GPa增加到1.15 GPa时,居里温度从584 K降至292 K;随着压力的增加,Nd2Fe14B的磁化强度不断下降,且临界去磁压力随温度的升高呈下降趋势;在3.3—7.2 GPa压力范围内,Nd2Fe14B发生了铁磁-顺磁相变.     

双轨道Hubbard模型的动力学平均场理论研究

基于以Lanczos方法为杂质求解器的动力学平均场理论,研究了非局域轨道间跃迁对于双轨道强关联体系中轨道选择Mott相变的影响.计算了轨道间跃迁系数不同的双轨道Hubbard模型的准粒子权重和态密度,并构建了它们在相互作用强度U和轨道带宽比t₂/t₁影响下的相图.通过正则变换引入两个有效的退耦和轨道,在一定条件下轨道间跃迁会有利于轨道选择Mott相变的发生.还比较了Bethe晶格和正方晶格的相图,虽然基于两种不同晶格能带结构得到的轨道选择Mott相变的相变点存在一定的差异,但其中关于轨道选择Mott相变的基本物理图像具有一致性.并将方法拓展到半满的Ba₂CuO_4–δ材料的研究中,与根据密度泛函理论得到的能带对比,我们发现各向同性的轨道间跃迁对能带结构影响较大,进一步采用动量空间各向异性的非局域轨道间跃迁项,得到了材料的相图,在半满条件下Ba₂CuO_4–δ应为轨道选择Mott材料.     

外加电场对铁电薄膜相变的影响

采用热力学非线性理论,研究了外加电场对立方基底Pb(Zr_0.3Ti_0.7)O₃(PZT)铁电薄膜相变的影响.通过数值计算,得到了"失配应变-外加电场"相图,及外加电场与极化强度的关系.当外加电场达到186 kV/cm时,能使生长在SrTiO₃ 基底上PZT铁电薄膜从单斜r相转变为c相.在实验上,采用扫描探针显微镜通过对PZT薄膜施加不同的极化电场来研究了它的电畴翻转.从得到的压电响应相图可以看出,绝大多数的电畴是清晰可 关键词： 铁电薄膜 相变 扫描探针显微镜 失配应变     

Dynamic phase transitions and dynamic phase diagrams in the kinetic spin-5/2 Blume-Capel model in an oscillating external magnetic field: Effective-field theory and the Glauber-type stochastic dynamics approach

Using an effective field theory with correlations, we study a kinetic spin-5/2 Blume-Capel model with bilinear exchange interaction and single-ion crystal field on a square lattice. The effective-field dynamic equation is derived by employing the Glauber transition rates. First, the phases in the kinetic system are obtained by solving this dynamic equation. Then, the thermal behavior of the dynamic magnetization, the hysteresis loop area and correlation are investigated in order to characterize the nature of the dynamic transitions and to obtain dynamic phase transition temperatures. Finally, we present the phase diagrams in two planes, namely (T/zJ, h₀/zJ) and (T/zJ, D/zJ), where T absolute temperature, h₀, the amplitude of the oscillating field, D, crystal field interaction or single-ion anisotropy constant and z denotes the nearest-neighbor sites of the central site. The phase diagrams exhibit four fundamental phases and ten mixed phases which are composed of binary, ternary and tetrad combination of fundamental phases, depending on the crystal field interaction parameter. Moreover, the phase diagrams contain a dynamic tricritical point (T), a double critical end point (B), a multicritical point (A) and zero-temperature critical point (Z).     

Dynamic phase transitions and dynamic phase diagrams of the spin-2 Blume-Capel model under an oscillating magnetic field within the effective-field theory

The dynamic phase transitions are studied in the kinetic spin-2 Blume-Capel model under a time-dependent oscillating magnetic field using the effective-field theory with correlations. The effective-field dynamic equation for the average magnetization is derived by employing the Glauber transition rates and the phases in the system are obtained by solving this dynamic equation. The nature (first- or second-order) of the dynamic phase transition is characterized by investigating the thermal behavior of the dynamic magnetization and the dynamic phase transition temperatures are obtained. The dynamic phase diagrams are constructed in the reduced temperature and magnetic field amplitude plane and are of seven fundamental types. Phase diagrams contain the paramagnetic (P), ferromagnetic-2 (F₂) and three coexistence or mixed phase regions, namely the F₂+P, F₁+P and F₂+F₁+P, which strongly depend on the crystal-field interaction (D) parameter. The system also exhibits the dynamic tricritical behavior.     

Effective field investigation of dynamic phase transitions for site diluted Ising ferromagnets driven by a periodically oscillating magnetic field

Dynamic behavior of a site diluted Ising ferromagnet in the presence of a periodically oscillating magnetic field has been analyzed by means of the effective field theory (EFT). The dynamic equation of motion has been solved for a honeycomb lattice (z=3$z=3$) with the help of a Glauber type stochastic process. The global phase diagrams and the variation of the corresponding dynamic order parameter as a function of the Hamiltonian parameters and temperature has been investigated in detail and it has been shown that the system exhibits reentrant phenomena, as well as a dynamic tricritical point which disappears for sufficiently weak dilution.     

铁电相变中极化与介电性的随机场效应

基于随机场Ising模型描述的有序无序相变中偶极子在电场作用下的反转运动, 研究了有序无序相变过程中电场与极化强度的关系. 认为tanh(x) 的函数关系与位移型二阶铁电相变极化强度随电场变化的实验结果完全相同. 由此得出基本结论: 偶极子的集体转向造成了极化强度的增大并等同于内电场的增加. 通过区分光学模和偶极子对介电隔离率的贡献, 考虑偶极子极化对介电常数复数形式的频率色散关系, 发现从高斯分布的居里温度可以导出二阶铁电相变过程中介电常数与温度和频率的色散关系. 关键词： 铁电相变 极化强度 随机场     

Paraelectric--ferroelectric interface dynamics induced by latent heat transfer and irreversibility of ferroelectric phase transitions

The temperature gradients that arise in the paraelectric--ferroelectric interface dynamics induced by the latent heat transfer are studied from the point of view that a ferroelectric phase transition is a stationary, thermal-electric coupled transport process. The local entropy production is derived for a ferroelectric phase transition system from the Gibbs equation. Three types of regions in the system are described well by using the Onsager relations and the principle of minimum entropy production. The theoretical results coincides with the experimental ones.     

Comparison of and comments on two thermodynamic approaches (reversible and irreversible) to ferroelectric phase transitions

In this article, we compared and commented on two thermodynamic approaches, i.e. the reversible and irreversible ones to ferroelectric phase transitions especially in the case of first-order. The reversible approach, otherwise known as the Landau–Devonshire theory proved not to possess a firm physical basis according to the concepts and methods originating from the field theory and those originating from the analytical dynamics. The metastable states hypothesis underlying the Landau–Devonshire theory causes an unpleasant consequence and a logical conflict. As for the new-developed irreversible approach, we demonstrated that the fundamental hypothesis of stationary states underlying it, is reliable with the aid of non-equilibrium variational principles. The difficulties encountered within the Landau–Devonshire theory can be overcome while this approach is applied to the first-order ferroelectric phase transitions. There is some justification made to prove the proposition.