固体氩的晶格热导率的非简谐晶格动力学计算

用一种非简谐晶格动力学方法, 使用相互作用势作为惟一的输入参数, 准确地计算了固体氩的各个声子的频率和弛豫时间. 并将这些结果进一步和玻尔兹曼输运方程相结合, 预测了固体氩从10 K 到80 K 区间的热导率, 并得到了与实验值非常符合的结果. 分析了运用非简谐晶格动力学方法进行数值计算过程中的各个相关的计算参数, 包括布里渊区中倒格子矢量的选取, δ 函数的展宽的选择等对热导率和声子弛豫时间预测结果的影响. 通过对各个声子模式对热导率贡献的分析, 发现随着温度升高, 高频声子对于热导率的贡献率也逐渐变大, 结果和理论预测完全一致. 关键词： 热导率 固体氩 非简谐晶格动力学 声子     

材料的非简谐性描述符

非简谐效应是诸如软模相变、负热膨胀、多铁性和超低热导率等材料性质的根源.已有的关于量化材料非简谐性的方法没有给出清晰准确的非简谐性描述符,并且计算流程复杂,需要极其耗时的分子动力学模拟.故亟需提出一个可以快速计算的非简谐性描述符,用来理解、评估、设计和筛选具有强非简谐性的功能材料.本研究将晶格非谐性分解为单声子非谐性σ₍(q,j))^A,并提出温度依赖的晶格非谐性的定量描述符A_ph(T).该描述符既可以定量描述从Si,GaAs,CdTe,NaCl到CsPbI₃的晶格非谐性的变化趋势,又可以成功预测非简谐效应驱动的体积模量和晶格热导率性质的变化.本工作提出的非简谐性描述符能够快速量化材料非简谐性,并且可直观地展现材料非简谐效应的声子模态分布.本方法计算简单、高效且有效,可为基于非简谐性筛选与设计材料打下基础.     

一维分子链中的极化子

研究一维分子链中的极化子,考虑了晶格动力学矩阵非对角元对声子Hamiltonian的贡献,得出与原有文献形式不同的极化子解. 关键词：     

层状横波光学声子的非简谐性对高温超导电性的影响

本文采用二能级(TLS)模型,利用正则变换方法,研究氧化物超导体中层状横波光学声子的非简谐性对层间配对的影响,结果表明:只有在二能级差Ω小于临界值Ω_c时,T_c才不为零;Ω越小,T_c越大,这与实验中所显示的绝缘层离子的轴向运动的重要性是一致的。 关键词：     

简谐速度噪声与简谐噪声环境中谐振子的动力学共振

通过求解简谐势场中的广义量子朗之万方程，得到平均能量的精确表达式.由于简谐速度噪声与简谐噪声功率谱的不同特点，两种内部噪声驱动的谐振子在简谐外力的作用下具有不同的共振特征.这些特征可用来检验两种噪声.     

非简谐性离子晶格在光场中的能谱动态斯塔克效应

以文献（５）在偶极近似与旋转波近似下导出的哈密顿算符（Ｈａｍｉｌｔｏｎｉｎａｎ）为基础,并以单模光频支声子与单模光场的共振耦合系统为简化模型,取得该耦合系统相互作用能谱的比较严格的解析解,同时还发现一种起源于声子－声子耦合的真空（能级）平移效应,可以预期,本文所研究的能谱将是有关晶体物质结构的又一种信息源。     

重费米子超导体中的超声Plasmon模

将重费米子超导体看成由s电子和f电子组成的系统,得到了一种可能的低能元激发模——超声Plasmon。证明在一定条件下,电子间通过交换这种低能集体元激发模,除了可导致s电子形成Cooper对外,同时还可导致s-f电子间混合对的形成。对系统的介电函数作了RPA近似计算,得到了超导转变温度的表达式,并讨论了混合对效应。另外,通过对比热反常的分析,讨论了在重费米子超导体中存在超声Plasmon模的可能性。     

关于软玻密子的结构

本文修改了Landshoff-Nachtmann的软玻密子(Pomeron P)场论模型.从强子组分夸克具有结构的观点出发,根据高能强作用软过程中的最大非微扰强作用反应假定,提出了有关软P新的结构图像.对撞强子中的一对组分夸克被分解为裸夸克和一系列非微扰胶子(和夸克对).与此相应,软P的结构是由胶子形成的一系列切割梯形图之和所代表.在系统能量s很大而动量转移|t|很小的多重雷吉(Regge)运动学区间,并在保留lns的领头阶近似下,计算了这组切割梯形图之和所对应的散射振幅和总截面.它们的表达式出现了对s的Regge型幂次因子,得出了软P轨迹的简洁表达式.简单说明了按本文提出的方案可以讨论那些相关的强作用过程.     

手性单壁碳纳米管声子谱的计算

本文对不同直径的单壁碳纳米管的声子谱进行了计算。利用碳管的对称性对其晶格动力学矩阵进行了约化,给出全部声子的频率以及振动模对称性。详细分析了布里渊区(点声子的频率与管径的依赖关系,总结出一些规律,并对其进行了分析。     

纳米晶锐钛矿相TiO2的非简谐效应和声子局域

对晶粒尺寸为194,86和56nm的纳米晶锐钛矿相TiO₂,进行了从83到723K的变温拉曼散射测量,并对E_g(1)模式进行了详细研究.根据非简谐效应和声子局域模型,对E_g(1)拉曼峰进行了拟合与计算.结果表明,以上三种纳米晶粒的晶格振动机理,在本质上是相同的.三声子过程对频率蓝移起主要作用.为了得到很好的拟合,需要同时考虑三声子和四声子过程.随着温度的升高,四声子过程增强,并对三声子过程起抵消作用.与非简谐衰减相关的声子寿命随着晶粒 关键词： 2')" href="#">纳米晶TiO₂ 拉曼散射 非简谐耦合 声子局域     

The effect of soft modes on solitons in a linear lattice

Solitons are simulated in an anharmonic linear lattice that is susceptible to a soft mode instability. The soft mode characteristic is introduced in the system by the addition of a term (−Au _n ² ) in the potential between the neighbouring atoms and the evolution of the system is studied as the soft mode parameterA varies from zero to the square of the limiting optical frequency. It is shown that the displacement pattern of the system shows three regions. First there is a region in which the relative displacements of the atoms show large amplitude oscillations. This is followed successively by a domain in which the relative displacements of the atoms are negligible and then by the soliton itself. In the soft mode region, the displacements of the atoms preceding the soliton decrease drastically in a linear fashion first, parabolically next and later become steady. It further exhibits a kind of devil’s stair cases.     

Impurity pair modes in a diatomic linear chain: nearest neighbour pair

The behaviour of the impurity modes due to a pair of substitutional impurities characterized by both mass as well as force-constant changes and occupying nearest neighbour positions in a diatomic linear chain, is studied. The results are compared with those for the case of impurity pairs occupying next nearest neighbour sites discussed earlier as well as the existing three dimensional calculations of Elliott and Pfeuty. The nearest neighbour impurity pair gap and local modes can be interpreted in terms of two single impurities substituted in the two different sublattices unlike the next nearest neighbour pair modes. The inband resonant modes are totally new features characteristic of the pair. Finally, the predictions of the theory are compared with the available experimental data for Si-impurity-pair-complexes and qualitative agreement is shown.     

Martensitic transformation and soft modes in KAlF4

Abstract

The structural phase transition observed at ?13°C in KAlF₄ is shown to be martensitic. The results of an investigation of the phonon spectrum by inelastic neutron scattering are reported. It is shown that the transition is preceded by the softening of a flat phonon branch. A model is proposed to explain how such a softening is related to the martensitic transition.     

Concentration dependence of the mixed crystal modes of vibration

The concentration dependence of the reststrahl absorption in various mixed crystals exhibiting one, two and mixed mode behaviour is investigated using the coherent potential approximation (cpa). The phonon Green’s function, the impurity mode frequencies and the strength of absorption are calculated in the Einstein model from the generalizedcpa proposed by Tripathi and Behera which takes into account both mass and force constant changes. The introduction of a phenomenological concentration dependence of the force constant change parameter is shown to provide a satisfactory explanation of the concentration dependence of the experimental data for the twenty mixed crystal systems analysed. It is conjectured that the nearest neighbour force constant of an impurity atom substituted at a host site is very much different from that of a perfect crystal consisting of these impurity atoms and that both these play an important role in determining the one, two and mixed mode behaviour of the mixed crystals.     

Moving nonlinear localized vibrational modes for a one-dimensional homogenous lattice with quartic anharmonicity

Moving nonlinear localized vibrational modes (i.e. discrete breathers) for the one-dimensional homogenous lattice with quartic anharmonicity are obtained analytically by means of a semidiscrete approximation plus an integration. In addition to the pulse-envelope type of moving modes which have been found previously both analytically and numerically, we find that a kink-envelope type of moving mode which has not been reported before can also exist for such a lattice system. The two types of modes in both right- and left-moving form can occur with different carrier wavevectors and frequencies in separate parts of the plane. Numerical simulations are performed and their results are in good agreement with the analytical predictions. Received 13 October 1999 and Received in final form 15 May 2000     

Localized modes in a one-dimensional sphalerite-structure lattice with anharmonicity

The nonlinear localized vibrational modes of a one-dimensional atomic chain with two periodically alternating masses and force constants are analytically investigated using a discrete multiple-scale expansion method. This model simulates a row of atoms in the <1 1 1>-direction of sphalerite, or zinc blende, crystals. Owing to the structural asymmetry, the vibrational amplitude is governed by a perturbed nonlinear Schr?dinger equation instead of the standard one found in one-dimensional lattices with two alternating masses but uniform force constant. Although the stationary localized modes with carrier wavevector at the Brillouin-zone boundary are similar to those of ionic lattices, the moving localized modes with wavevectors within the zone are different owing to the perturbation. The calculation shows that the height of the moving localized modes in this lattice dampens with time. Received 14 May 2001 and Received in final form 12 July 2001     

Anomalous neutron scattering and ferroelectric soft modes

It is suggested that anomalous neutron scattering could prove a powerful experimental tool in studying ferroelectric phase transition, the sublattice displacements of the soft modes as well as their symmetry characteristics.     

Dynamics of a self-propelled particle under different driving modes in a channel flow

In this paper, a model that combines the lattice Boltzmann method with the singularity distribution method is proposed to simulate a self-propelled particle swimming(exhibiting translation and rotation) in a channel flow. The results show that the velocity distribution for a self-propelled particle swimming deviates from a Maxwellian distribution and exhibits highvelocity tails. The influence of an eccentric potential doublet on the translation velocity of the particle is significant. The velocity decay process can be described using a double exponential model form. No large differences in the velocity distribution were observed for different translation Reynolds numbers, rotation Reynolds numbers, or regular intervals.     

Collective modes of one-dimensional lennard-jones systems

The density fluctuations of one-dimensional Lennard-Jones systems are investigated by molecular dynamics simulation. The full Lennard-Jones potential is compared to the repulsive Lennard-Jones potential. It is found that the behavior of the density fluctuations at small wave vectors is determined by the repulsive portion of the potential. The variation of the fluctuations with density is explained. It is shown that these systems do not display hydrodynamics.     

A new criterion for the mixed crystal behaviour in the diatomic linear chain model

Lucovsky, Brodsky, Burstein (LBB) have studied the behaviour of mixed crystals by setting up a criterion for the existence of local mode frequencies in real crystals starting from a diatomic linear chain model. This, while successfully predicting the one and two mode behaviour for some systems fails to predict the mixed mode behaviour. We propose a similar criterion for the existence of gap modes, by demanding that the gap mode predicted by the diatomic linear chain model should lie within the gap of the real three dimensional solid for its existence. It is shown that the gap modes for various systems calculated using this criterion are in reasonable agreement with the experimental values. The infrared behaviour of mixed crystals has to be determined by examining the existence of local as well as gap modes for the two end members of the system. This generalized new criterion successfully predicts the mixed mode behaviour of III–V mixed crystals besides predicting the one and two mode behaviour, observed in infrared absorption of mixed alkali halioes and III-V compounds.