纳米单原子链的热膨胀性质

根据戴逊方程,推导了纳米单原子链的位移-位移Green函数,并得到了声子占有数表象中原子位移与哈密顿的表达式.在这些结果的基础上,应用微扰理论,推导了热膨胀和热膨胀系数的计算公式,并进行了数值计算.研究结果表明,在有限温度下,纳米单原子链中靠近两端的原子间距的热膨胀大于内部的原子间距的热膨胀,而原子链中靠近两端的原子间距的热膨胀系数小于内部的原子间距热膨胀系数.原子链的长度越短,则所有原子间距热膨胀的平均值越大,而原子链的热膨胀系数越小.     

纳米晶体线的晶格动力学格林函数及晶格振动

通过求解差分方程,推导了纳米晶体线的晶格动力学格林函数,分析了其晶格振动,并推导了声子数表象中的原子位移及晶格振动哈密顿公式.研究结果表明,纳米晶体线的晶格振动能带分裂为一系列的子带,格波只能沿纳米晶体线的纵向传播,沿纳米晶体线的横截面只存在驻波.     

碳纳米管与石墨烯协同提高导热硅脂热性能

以甲基硅油为基础油,碳纳米管、石墨烯或碳纳米管/石墨烯混杂物为导热填料,制备复合导热硅脂.研究结果表明:以碳纳米管为单一导热填料,碳纳米管管径越小,管长越长,越有利于导热硅脂的导热性能提升。当总填充量在6%、碳纳米管和石墨烯配比为2:1时,导热硅脂的热导率提高19%。碳纳米管对石墨烯纳米片起到了分隔和桥连的作用,提高了石墨烯纳米片的分散性,有利于三维热传导网络的形成,进而提高导热硅脂的热传导性能。     

含有格点势的一维Fibonacci链热传导性质的研究

用传输矩阵的方法,研究了格点势(on-site势)对一维Fibonacci链的热传导性质(透射系数、Lyapunov指数及热导率κ)的影响.研究结果表明:当固定原子质量比和力作用常数比时,随着格点势的增大,低频区域的透射系数减小,对应的Lyapunov指数增大,透射谱向高频方向移动.同时,格点势越大,同样大小的体系对应的κ越小,当格点势足够大时,κ会趋近零.在热导率κ对振动频率ω²作图中,κ呈现台阶式缓慢上升的趋势,且在高频     

耗散腔中Λ型原子与光场Raman相互作用体系的线性熵

为了研究耗散腔中原子与光场Raman相互作用体系中子系统间的熵交换,利用超算符方法通过对系统主方程求解,讨论了光场强度、腔的耗散系数及原子两能级的Stark位移对线性熵的影响.结果表明：光场越强,光场与其它子系统进行熵交换的时间越长|腔耗散系数越大,熵交换时间越短|改变两能级间的Stark位移使原子和场之间的耦合增强,而系统的耗散系数不变,此时,系统的熵交换加快且其稳态值变小.     

耗散腔中Λ型原子与光场Raman相互作用体系的线性熵

为了研究耗散腔中原子与光场Raman相互作用体系中子系统间的熵交换,利用超算符方法通过对系统主方程求解,讨论了光场强度、腔的耗散系数及原子两能级的Stark位移对线性熵的影响.结果表明:光场越强,光场与其它子系统进行熵交换的时间越长;腔耗散系数越大,熵交换时间越短;改变两能级间的Stark位移使原子和场之间的耦合增强,而系统的耗散系数不变,此时,系统的熵交换加快且其稳态值变小.     

一维Klein-Gordon双原子链中的能隙呼吸子

采用旋转波近似，讨论一维Klein-Gordon双原子链中的能隙呼吸子. 在驻波边界条件下数值求解一维Klein-Gordon双原子链晶格振动的运动方程组，得到不同耦合系数、不同非线性系数以及不同原子质量比情况下的以重原子为中心的对称模能隙呼吸子. 随着耦合系数的增大，原子之间的耦合作用增强，呼吸子的空间扩展范围增大；非线性作用越大，能隙呼吸子局域化越强；随着原子质量差的增大，呼吸子在空间越来越局域. 关键词： 能隙呼吸子 一维Klein-Gordon双原子链 耦合系数 非线性     

固态金属中声子热传递的分子动力学模拟研究

固态金属中的热传递是声子和自由电子共同作用的结果。自由电子引起的热导率可以通过电导率,利用Wiedemann-Franz定律得到,声子引起的热导率目前仍然不能进行实验测量,只能借助其他方法来研究。本文采用非平衡分子动力学(NEMD)方法,用镶嵌原子方法(EAM)势能模型,模拟计算了不同厚度(1.760-10.56nm)金属镍薄膜中由于声子-声子作用引起的热导率。然后根据纳米厚度金属薄膜的热导率借助关联式推到宏观尺度下由于声子-声子作用引起的热导率。结果表明,对于纳米厚度金属薄膜,由于声子-声子作用引起的热导率比块体金属镍的热导率小一个数量级;薄膜厚度越小,声子-声子作用引起的热导率越小;对于块体金属镍,由于声子-声子作用引起的热导率约占其总热导率的33.0%左右。     

纳米一维双原子晶体颗粒的原子均方位移和均方速度

应用作者与合作者已导出的纳米一维双原子晶体颗粒的位移-位移格林函数,推导了纳米一维双原子晶体颗粒的速度-速度格林函数,并在此基础上,应用涨落-耗散定理,推导了纳米一维双原子晶体颗粒的原子均方位移公式和原子均方速度公式.数值计算表明,纳米晶体颗粒表面原子的均方位移大于内部的原子均方位移,而表面原子的均方速度小于内部原子的均方速度;当纳米颗粒尺寸减小时,表面原子的均方位移和内部原子的均方位移都减小,而表面原子的均方速度和内部原子的均方速度几乎不发生变化;温度增大时,纳米晶体颗粒中各原子的均方位移和均方速度都增大,在高温极限,各原子的均方位移和均方速度与温度成正比.     

聚噻吩单链量子热输运的第一性原理研究

聚噻吩块体通常被视为绝热材料,其热导率小于1W·m~(-1)·K~(-1).但近年发现对于室温下沿聚噻吩分子链方向排列的无定形聚噻吩纳米纤维,其热导率高于聚噻吩块体,可达4.4W·m~(-1)·K~(-1).为了相对准确地揭示纳米尺度聚噻吩单链热输运的微观特征,从量子力学出发,在密度泛函理论计算的基础上,应用中间插入延展方法结合非平衡格林函数方法,对长度为25.107nm、包含448个原子的聚噻吩单链的量子热输运及其同位素效应进行了研究,并与分子动力学方法模拟的结果进行了详细比较.结果表明:室温下32 nm长的纯聚噻吩单链热导率上限高达30.2 W·m~(-1)·K~(-1),与铅的热导率35 W·m~(-1).K~(-1)相近;相同掺杂比例(原子百分数)下C元素热导的同位素效应比S元素显著;室温下聚噻吩单链中~(12)C,~(13)C等比例随机掺杂时的同位素效应最为显著,此时聚噻吩单链的平均热导至少降低了30%;室温下纯聚噻吩单链的热导随C的相对原子质量增加近似呈反比例减小,随S的相对原子质量增加呈非线性单调增加.该研究对认识和调控聚噻吩这种新型功能材料的热输运特性具有积极的价值.     

Two-fluid nature of phonon heat conduction in a monatomic lattice

The thermal resistance of a crystal lattice with a monatomic unit cell due to three-phonon scattering processes is investigated in detail theoretically. A general expression for the lattice thermal conductivity is derived from a combined analysis based on: (i) the Boltzmann equation and (ii) data on the heat current autocorrelation function obtained via molecular dynamics simulations in conjunction with the Green–Kubo formalism. It is argued that the phonon gas in a monatomic lattice conducts heat as if it consisted of two distinct parts (two ‘thermal fluids’), so that the lattice thermal conductivity can be decomposed into contributions from these two parts. The origin of the behaviour of the phonon gas, which is explored in the present work, is due to an intrinsic interplay between Umklapp and normal three-phonon scattering processes. New insight into the nature of the lattice thermal conductivity is demonstrated and the results of the present work are in agreement with previous studies in this area.     

Thermal Conductivity for a Noisy Disordered Harmonic Chain

We consider a d-dimensional disordered harmonic chain (DHC) perturbed by an energy conservative noise. We obtain uniform in the volume upper and lower bounds for the thermal conductivity defined through the Green-Kubo formula. These bounds indicate a positive finite conductivity. We prove also that the infinite volume homogenized Green-Kubo formula converges.     

Phonon-mediated heat dissipation in a monatomic lattice: case study on Ni

The recently introduced analytical model for the heat current autocorrelation function of a crystal with a monatomic lattice [Evteev et al., Phil. Mag. 94 (2014) p. 731 and 94 (2014) p. 3992] is employed in conjunction with the Green–Kubo formalism to investigate in detail the results of an equilibrium molecular dynamics calculations of the temperature dependence of the lattice thermal conductivity and phonon dynamics in f.c.c. Ni. Only the contribution to the lattice thermal conductivity determined by the phonon–phonon scattering processes is considered, while the contribution due to phonon–electron scattering processes is intentionally ignored. Nonetheless, during comparison of our data with experiment an estimation of the second contribution is made. Furthermore, by comparing the results obtained for f.c.c. Ni model to those for other models of elemental crystals with the f.c.c. lattice, we give an estimation of the scaling relations of the lattice thermal conductivity with other lattice properties such as the coefficient of thermal expansion and the bulk modulus. Moreover, within the framework of linear response theory and the fluctuation-dissipation theorem, we extend our analysis in this paper into the frequency domain to predict the power spectra of equilibrium fluctuations associated with the phonon-mediated heat dissipation in a monatomic lattice. The practical importance of the analytical treatment lies in the fact that it has the potential to be used in the future to efficiently decode the generic information on the lattice thermal conductivity and phonon dynamics from a power spectrum of the acoustic excitations in a monatomic crystal measured by a spectroscopic technique in the frequency range of about 1–20 THz.     

柱输运管中扩散超声速辐射波的能流

采用于敏关于直角坐标系下两平板间粒子传输的辐射能流计算的理论模型，给出了柱输运管中与径向位置相关的谱辐射能流的计算公式.研究结果表明，由于管壁的自由程远小于传输介质的自由程，从而导致辐射能流中几何因子随径向变化，并认为这是最近关于扩散超声速辐射波实验中测得的辐射波强度随径向呈拱形分布的又一个重要原因.另外，还给出对横截面平均的谱辐射能流、以及当辐射与物质处于局部热动平衡时的辐射能流的计算公式，并将其中的几何因子与人们传统的通过几何自由程获得的几何因子进行了比较.为方便数值模拟，还给出了辐射能流公式中含有多 关键词： 柱管中扩散超声速辐射波传输 辐射能流 几何因子     

Insight into lattice thermal impedance via equilibrium molecular dynamics: case study on Al

Using results of equilibrium molecular dynamics simulation in conjunction with the Green–Kubo formalism, we present a general treatment of thermal impedance of a crystal lattice with a monatomic unit cell. The treatment is based on an analytical expression for the heat current autocorrelation function which reveals, in a monatomic lattice, an energy gap between the origin of the phonon states and the beginning of the energy spectrum of the so-called acoustic short-range phonon modes. Although, we consider here the f.c.c. Al model as a case example, the analytical expression is shown to be consistent for different models of elemental f.c.c. crystals over a wide temperature range. Furthermore, we predict a frequency ‘window’ where the thermal waves can be generated in a monatomic lattice by an external periodic temperature perturbation.     

Dependence of the thermal conductivity of a polymer chain on its tension

The heat transfer along a finite polyethylene macromolecule with fixed ends has been simulated. It has been shown that the thermal flux arising in the chain essentially depends on the distance between its ends. The thermal flux along the chain increases due to its stretching and decreases when its ends become closer to each other. There is a critical value for the approach of the ends at which the coil-globule transition begins. Upon a closer approach, a globule in the chain is formed and, upon a smaller approach, the chain always freely bends in space. It is at this critical approach of the ends that the tension in the chain and heat transfer along it are the weakest. Making the ends more remote or closer, one can change the thermal flux by more than two orders of magnitude. This effect is connected with the strong dependence of the morphology of the polymer chain on its tension. In nanotechnologies, such a polymer molecule with a variable distance between its fixed ends can be used as a regulated phonon resistor, i.e., as a phonon rheostat.     

Phonon relaxation and heat conduction in one-dimensional Fermiben Pastaben Ulam β lattices by molecular dynamics simulations

The phonon relaxation and heat conduction in one-dimensional Fermi-Pasta-Ulam (FPU) β lattices are studied by using molecular dynamics simulations. The phonon relaxation rate, which dominates the length dependence of the FPU β lattice, is first calculated from the energy autocorrelation function for different modes at various temperatures through equilibrium molecular dynamics simulations. We find that the relaxation rate as a function of wave number k is proportional to k^1.688, which leads to a N^0.41 divergence of the thermal conductivity in the framework of Green-Kubo relation. This is also in good agreement with the data obtained by non-equilibrium molecular dynamics simulations which estimate the length dependence exponent of the thermal conductivity as 0.415. Our results confirm the N^2/5 divergence in one-dimensional FPU β lattices. The effects of the heat flux on the thermal conductivity are also studied by imposing different temperature differences on the two ends of the lattices. We find that the thermal conductivity is insensitive to the heat flux under our simulation conditions. It implies that the linear response theory is applicable towards the heat conduction in one-dimensional FPU β lattices.     

振荡流共轭换热格子——Boltzmann模拟

振荡流共轭换热现象广泛存在于热声热机等工程应用中.基于双分布格子-Boltzmann模型,对平行平板间振荡流共轭换热进行了数值模拟.通过假定共轭界面处流体和固体的未知内能分布函数均为对应的平衡态滑移修正格式,提出了一种处理共轭换热边界的新方法.模拟结果表明,该方法可以保证共轭界面上温度连续和热流连续.分析了不同流体与固体导热系数比情况下振荡流共轭换热的速度场、温度场以及热流分布的特点.