晶格振动色散关系与均匀杆纵振动色散关系的比较分析

一维单原子链晶格振动与均匀杆自由纵振动的运动方程在数学上存在内在的联系.将均匀杆自由纵振动运动方程中对空间的偏导数用差商代替,就得到一维单原子链晶格振动的运动方程.对于离散的一维单原子链晶格振动与连续的均匀杆自由纵振动的色散关系进行了比较分析.一维单原子链晶格振动的波矢具有特定的取值范围,即布里渊区,这是原子离散周期排布的结果.随着质量分布由离散逐渐向连续变化,一维单原子链晶格振动的色散关系逐渐演变为均匀杆纵振动的色散关系.     

一般情况下一维j原子链的求解及色散关系讨论

本文推导了一般情况下一维j原子链晶格振动的计算模型，并在简谐近似和最近邻近似下获得了晶格的运动方程组。令j=2,3分别计算了一维双原子链及三原子链晶格振动的色散关系，得到了与现有教材及文献相同的结论。本文还讨论了原子质量顺序、恢复力系数顺序等特有晶体结构参数及原子质量大小、恢复力系数大小、晶格常数等一般晶体结构参数对一维三原子链晶格振动色散关系的影响。本文内容可为固体物理教学提供额外的教学素材，帮助学生深入理解晶格振动相关内容，也可为工程上带通滤波器的研发提供一定的参考。     

一维j原子链晶格振动的色散关系

本文以一维j原子链晶格振动为理论计算模型,在简谐近似和最近邻近似下获得其晶格振动方程组,并分别令j=1, 2, 3得到了一维单原子、双原子以及三原子链晶格振动的色散关系,获得了与现有教材及文献中已有的相同结论.结果表明,本文所获得的一维j原子链晶格振动方程组具有一般性.紧接着以该组晶格振动方程组为出发点,通过数值模拟法分析原子间距、恢复力系数及原子质量等晶体结构参数对一维四原子链晶格振动色散关系的影响,进而加深了对固体物理学晶格振动相关内容的理解,并可为工程上带通滤波器的研发提供一定的参考.     

一维三原子链的格波解及其色散关系

通过求解简谐近似下一维三原子链的晶格振动方程得到其格波解和色散关系,进而研究一维三原子链的晶格振动特点,讨论一维三原子链和一维单原子链色散关系的内在联系.结果表明,一维三原子链的色散关系包含一个声学支和两个光学支,频谱范围和频率禁带与原胞内三个原子的质量都有关联,在原胞内原子质量相等的情况下一维三原子链的色散关系与一维单原子链色散关系所描述的晶格振动模式相同,进而对固体物理教学中容易误解的两个相关问题进行了说明.     

具有在位势的一维双原子链晶格振动的色散关系

在简谐近似下,求解具有在位势的一维双原子链晶格振动运动方程,得到了具有在位势的晶格振动的色散关系.在位势使色散关系声频支在布里渊区中心的振动频率不再为零,并且随在位势的增大而增大.对于原子之间相互作用势不随在位势大小变化的情况下,晶格振动的色散关系的频隙随在位势的增大而变宽.讨论了原子链由只有在位势的不连续极限(AC极限),通过在位势逐渐减弱而原子间相互作用势逐渐增强,最后演变到只有原子间相互作用势的原子链的情况.随着在位势减弱和相互作用势增强,色散关系的频隙由AC极限的孤立轻、重原子简谐振动频率之差逐渐变化到通常的无在位势的色散关系频隙.     

一维共聚物链的色散关系研究

研究了一维共聚物链的晶格振动，得到了不同均聚物构型的色散关系，并分析了其振动模的结构特点.调整界面耦合，得到了界面模，其频率位于声频与光频或光频之间的带隙中.从晶格振动的角度分析了共聚物的量子阱或超晶格特征. 关键词： 共聚物 界面耦合 晶格振动     

一维单原子链中杂质引起的局域振动模

讨论了一维单原子链中杂质引起的晶格局域振动模和局域振动图像,分析了杂质质量和杂质近邻力常数对振动模的影响,通过数值求解晶格振动运动方程组．给出了局域振动模关于杂质质量和杂质近邻力常数分布的相图;分析了含杂质晶格振动模频率相对于完整晶格振动模频率的变化。     

在位势对于一维双原子链晶格振动长声学波的影响

根据声学模的定义,明确了具有在位势的一维双原子链的晶格振动不存在声学模,讨论了具有在位势的一维双原子链晶格振动的低频支长波模振动图像,得到原胞中两种原子运动的振幅不再一致,低频支长波模不再是原胞质心的运动,且两种原子运动的振幅比随在位势的增大而单调增大.     

自由边界双原子链的晶格振动

指出双原子的晶格振动分为声学支和光学支是由于采用循环边界条件所造成的结果，若采用自由边界条件，则模花样和振动频谱完全不同，这时只能分为低频支，中频支和高频支。     

一维双原子链中杂质引起的局域振动模

对含杂质的一维双原子链,在链中所有原子之间近邻相互作用力常数均相等的情况下,数值求解晶格振动的运动方程组,得到不同局域振动模的振动图像和产生条件,给出了局域模关于杂质原子质量和原胞中两种晶格原子质量比分布的相图．     

Majorana zero modes induced by skyrmion lattice

One-dimensional s-wave superconductor with spin-orbit coupling is a platform for the realization of Majorana zero modes. The spin-exchange with the magnetic skyrmion lattice can induce spin-orbit coupling in a s-wave superconductor system and the effects are different from the constant spin-orbit coupling. The strength of the effective spin-orbit coupling as well as the rich topoloigcal phase diagram are directly connected to the radius of the skyrmion lattice R. We obtain the rich topological phase diagram of this system with different skyrmion lattice radii by numerically evaluating the spectrum of the system under the periodic boundary condition, and we also find the Majorana zero modes under the open boundary condition to verify the bulk-edge correspondence.     

Multiscale dislocation dynamics simulations of shock-induced plasticity in small volumes

Multiscale dislocation dynamics plasticity (MDDP) was used to investigate shock-induced deformation in monocrystalline copper. In order to enhance the numerical simulations, a periodic boundary condition was implemented in the continuum finite element (FE) scale so that the uniaxial compression of shocks could be attained. Additionally, lattice rotation was accounted for by modifying the dislocation dynamics (DD) code to update the dislocations’ slip systems. The dislocation microstructures were examined in detail and a mechanism of microband formation is proposed for single- and multiple-slip deformation. The simulation results show that lattice rotation enhances microband formation in single slip by locally reorienting the slip plane. It is also illustrated that both confined and periodic boundary conditions can be used to achieve uniaxial compression; however, a periodic boundary condition yields a disturbed wave profile due to edge effects. Moreover, the boundary conditions and the loading rise time show no significant effects on shock–dislocations interaction and the resulting microstructures. MDDP results of high strain rate calculations are also compared with the predictions of the Armstrong–Zerilli model of dislocation generation and movement. This work confirms that the effect of resident dislocations on the strain rate can be neglected when a homogeneous nucleation mechanism is included.     

Artificial compressibility method revisited: Asymptotic numerical method for incompressible Navier–Stokes equations

The artificial compressibility method for the incompressible Navier–Stokes equations is revived as a high order accurate numerical method (fourth order in space and second order in time). Similar to the lattice Boltzmann method, the mesh spacing is linked to the Mach number. An accuracy higher than that of the lattice Boltzmann method is achieved by exploiting the asymptotic behavior of the solution of the artificial compressibility equations for small Mach numbers and the simple lattice structure. An easy method for accelerating the decay of acoustic waves, which deteriorate the quality of the numerical solution, and a simple cure for the checkerboard instability are proposed. The high performance of the scheme is demonstrated not only for the periodic boundary condition but also for the Dirichlet-type boundary condition.     

Exact wave-based Bloch analysis procedure for investigating wave propagation in two-dimensional periodic lattices

This paper presents an exact, wave-based approach for determining Bloch waves in two-dimensional periodic lattices. This is in contrast to existing methods which employ approximate approaches (e.g., finite difference, Ritz, finite element, or plane wave expansion methods) to compute Bloch waves in general two-dimensional lattices. The analysis combines the recently introduced wave-based vibration analysis technique with specialized Bloch boundary conditions developed herein. Timoshenko beams with axial extension are used in modeling the lattice members. The Bloch boundary conditions incorporate a propagation constant capturing Bloch wave propagation in a single direction, but applied to all wave directions propagating in the lattice members. This results in a unique and properly posed Bloch analysis. Results are generated for the simple problem of a periodic bi-material beam, and then for the more complex examples of square, diamond, and hexagonal honeycomb lattices. The bi-material beam clearly introduces the concepts, but also allows the Bloch wave mode to be explored using insight from the technique. The square, diamond, and hexagonal honeycomb lattices illustrate application of the developed technique to two-dimensional periodic lattices, and allow comparison to a finite element approach. Differences are noted in the predicted dispersion curves, and therefore band gaps, which are attributed to the exact procedure more-faithfully modeling the finite nature of lattice connection points. The exact method also differs from approximate methods in that the same number of solution degrees of freedom is needed to resolve low frequency, and arbitrarily high frequency, dispersion branches. These advantageous features may make the method attractive to researchers studying dispersion characteristics, band gap behavior, and energy propagation in two-dimensional periodic lattices.     

Symmetries and Boundary Conditions with a Twist

Interest in finite-size systems has risen in the last decades, due to the focus on nanotechnological applications and because they are convenient for numerical treatment that can subsequently be extrapolated to infinite lattices. Independently of the envisioned application, special attention must be given to boundary condition, which may or may not preserve the symmetry of the infinite lattice. Here, we present a detailed study of the compatibility between boundary conditions and conservation laws. The conflict between open boundary conditions and momentum conservation is well understood, but we examine other symmetries, as well: we discuss gauge invariance, inversion, spin, and particle-hole symmetry and their compatibility with open, periodic, and twisted boundary conditions. In the interest of clarity, we develop the reasoning in the framework of the one-dimensional half-filled Hubbard model, whose Hamiltonian displays a variety of symmetries. Our discussion includes analytical and numerical results. Our analytical survey shows that, as a rule, boundary conditions break one or more symmetries of the infinite-lattice Hamiltonian. The exception is twisted boundary condition with the special torsion Θ = πL/2, where L is the lattice size. Our numerical results for the ground-state energy at half-filling and the energy gap for L = 2–7 show how the breaking of symmetry affects the convergence to the L → ∞ limit. We compare the computed energies and gaps with the exact results for the infinite lattice drawn from the Bethe-Ansatz solution. The deviations are boundary-condition dependent. The special torsion yields more rapid convergence than open or periodic boundary conditions. For sizes as small as L = 7, the numerical results for twisted condition are very close to the L → ∞ limit. We also discuss the ground-state electronic density and magnetization at half filling under the three boundary conditions.     

Lattice Green's Function for Infinite Square Lattice in the Second Nearest-Neighbour Interaction Approximation

In dealing with the square lattice model,we replace the traditionally needed Born-Von Karmann periodic boundary condition with additional Hamiltonian terms to make up a ring lattice.In doing so,the lattice Green's function of an infinite square lattice in the second nearest-neighbour interaction approximation can be derived by means of the matrix Green's function method.It is shown that the density of states may change when the second nearest-neighbour interaction is turned on.     

聚二乙炔电子特性研究

将聚二乙炔主链简化为有限的一维复式碳原子链,利用紧束缚近似,在周期性和非周期性边界条件下,考虑π电子在最近邻的跳跃,计算和分析了不同数目聚二乙炔单体聚合而成的有限一维原子链的能谱和态密度,揭示了聚二乙炔电子结构的基本特点.     

振动颗粒混合物中的周期性分聚现象与能量耗散

在垂直振动的激励下, 铜和玻璃珠组成的二元颗粒混合样品存在依次出现分界清晰的三明治, 巴西果, 反巴西果三种分聚结构的周期循环变化现象, 其中出现三明治结构的时段最长(大于90%). 循环周期随振动台频率的增加而增大, 随加速度的增加而减小. 对三种分聚结构的样品能量耗散功率的测量显示, 在相同的振动条件下反巴西果结构的能耗功率最大, 巴西果结构的最小. 利用Hong的凝聚和渗透两机理相互竞争的观点, 并结合能耗功率的测量结果, 可定性解释这个周期性分聚现象.     

Complete flexural vibration band gaps in membrane-like lattice structures

The propagation of flexural vibration in the periodical membrane-like lattice structure is studied. The band structure calculated with the plane wave expansion method indicates the existence of complete gaps. The frequency response function of a finite periodic structure is simulated with finite element method. Frequency ranges with vibration attenuation are in good agreement with the gaps found in the band structure. Much larger attenuations are found in the complete gaps comparing to those directional ones. The existence of complete flexural vibration gaps in such a lattice structure provides a new idea for vibration control of thin plates.     

基于浸入边界-多松弛时间格子玻尔兹曼通量求解法的流固耦合算法研究

针对流固耦合问题,发展了基于浸入边界-多松弛时间格子玻尔兹曼通量求解法(immersed boundary method multi-relaxation-time lattice Boltzmann flux solver,IB-MRT-LBFS)的弱耦合算法.依据多尺度Chapman-Enskog展开,建立不可压宏观方程状态变量和通量与格子玻尔兹曼方程中粒子密度分布函数之间的关系;采用强制浸入边界法处理流固界面使固壁表面满足无滑移边界条件,根据修正的速度求解动量方程力源项;结构运动方程采用四阶龙格-库塔法求解.格子模型与浸入边界法的引入使流固耦合计算可以在笛卡尔网格下进行,无需生成贴体网格及运用动网格技术,简化了计算过程.数值模拟了单圆柱横向涡激振动、单圆柱及串列双圆柱双自由度涡激振动问题.结果表明,IB-MRT-LBFS能够准确预测圆柱涡激振动的锁定区间、振动响应、受力情况以及捕捉尾流场结构形态,验证了该算法在求解流固耦合问题的有效性和可行性.