Thermal rectification in nonmetallic solid junctions: Effect of Kapitza resistance

Based on Fourier's law for heat conduction, we investigate the asymmetric heat flow in two segment rods of nonmetallic materials. Specifically, we study the effect of the Kapitza resistance at the boundary of the segments on the thermal rectification. To understand basic features of the rectification, we first develop analytical calculation for the heat currents in an ideal rod of a macroscopic length. Explicitly, this is made by assuming that the thermal conductivity of each constituent has a power-law dependence on temperature and also assuming the continuity of temperature at the boundary. Then, we introduce the temperature jump at the boundary due to the Kapitza resistance and show that this effect on the thermal rectification becomes significant as the length of the rod decreases typically to submillimeters. In particular, we find that the temperature jump yields a finite rectification even when no asymmetry is predicted in the heat currents from the continuity of temperature at the junction. The obtained results have an important implication for the analysis of the thermal rectification of a rod consisting of semiconductors Ge and Si.     

非对称双链分子结构的热整流效应

采用非平衡分子动力学方法,研究由Frenkel-Kontorova模型构建的非对称双链分子结构体系,并考察了温度、链内耦合强度、链间耦合强度以及系统尺寸对体系的热整流效应的影响. 研究表明,低温下非对称双链体系表现出热整流效应;在一定的范围内,链间的耦合和链内的耦合强度越强,体系的热整流效果就越好;随着系统尺寸的增大,热整流效率先减小后增加,最后达到稳定. 非对称双链结构的链接粒子的功率谱行为与单链情形相似,其可以用于对热整流效应的解释. 关键词： 双链分子结构 热整流 Frenkel-Kontorova模型 链间相互作用     

考虑界面接触热阻的一维复合结构的热整流机理

建立了考虑变截面、变热导率及界面接触热阻效应的组合热整流结构的温度场及热整流系数的理论模型和有限元解.数值算例证明了本文模型及算法的可靠性,进而通过参数影响研究确定了若干几何及材料参数对结构热整流系数的影响规律,揭示界面接触热阻对热整流效果的影响机理.研究结果表明长度比、截面半径变化率、热导率、边界条件温差和界面接触热阻等因素必须通过优化设计才能得到最大的热整流系数,同时界面接触热阻的引入也为调控热整流系数提供了一条新的途径.     

热整流效应的消失与翻转现象

研究了热整流器模型当中碰撞效应对其热传导性质,尤其是热整流效应的影响:碰撞会引起声子能带的交叠.在高温区,发现在考虑了粒子间的碰撞之后,声子能带会有明显的重叠,热整流效应会被削弱甚至消失.而在低温区,由于交换热源时,碰撞效应对声子能带交叠的贡献存在差别,因而出现了翻转的热整流效应.结果表明在设计热整流器件时,必须要考虑碰撞效应的影响.     

Heat Conduction in the α−β Fermi–Pasta–Ulam Chain

Recent simulation results on heat conduction in a one-dimensional chain with an asymmetric inter-particle interaction potential and no onsite potential found non-anomalous heat transport in accordance to Fourier’s law. This is a surprising result since it was long believed that heat conduction in one-dimensional systems is in general anomalous in the sense that the thermal conductivity diverges as the system size goes to infinity. In this paper we report on detailed numerical simulations of this problem to investigate the possibility of a finite temperature phase transition in this system. Our results indicate that the unexpected results for asymmetric potentials is a result of insufficient chain length, and does not represent the asymptotic behavior.     

固-液界面热整流现象的气体运动论分析

本文采用非平衡态分子动力学模拟方法,研究了固-液界面体系中的热整流现象。系统的两端为固体,而流体处于中间夹层,两端固-液界面的势能参数不同。模拟计算结果表明,此系统实现热整流的原因是左右两端固体壁面对流体分子吸附特性的不对称性。基于气体运动论的分析表明,高低温固体壁面所吸附流体分子数、温度协调系数和系统压强在正反向传热过程中均存在一定差异,从而形成了热整流效应;并且两端固-液界面差异性越大,热整流现象越明显。     

Periodic composites: quasi-uniform heat conduction,Janus thermal illusion,and illusion thermal diodes

Manipulating thermal conductivities at will plays a crucial role in controlling heat flow. By developing an effective medium theory including periodicity, here we experimentally show that nonuniform media can exhibit quasi-uniform heat conduction. This provides capabilities in proposing Janus thermal illusion and illusion thermal rectification. For the former, we study, via experiment and theory, a big periodic composite containing a small periodic composite with circular or elliptic particles. As a result, we reveal the Janus thermal illusion that describes the whole periodic system with both invisibility illusion along one direction and visibility illusion along the perpendicular direction, which is fundamentally different from the existing thermal illusions for misleading thermal detection. Further, the Janus illusion helps to design two different periodic systems that both work as thermal diodes but with nearly the same temperature distribution, heat fluxes and rectification ratios, thus being called illusion thermal diodes. Such thermal diodes differ from those extensively studied in the literature, and are useful for the areas that require both thermal rectification and thermal camouflage. This work not only opens a door for designing novel periodic composites in thermal camouflage and heat rectification, but also holds for achieving similar composites in other disciplines like electrostatics, magnetostatics, and particle dynamics.     

三氨基三硝基苯基高聚物粘结炸药热力学性质的理论计算研究

高聚物粘结炸药(PBX)的热力学性质是用于炸药结构响应、安全性评估、数值模拟分析等的重要参数.由于PBX结构的多尺度特性,完全采取实验方法精细表征这些参数存在巨大的挑战.本文运用第一性原理和分子动力学计算的方法,系统研究了三氨基三硝基苯(TATB)基高聚物粘结炸药的热力学参数和界面热传导性质.利用散射失配模型研究了TATB与聚偏二氟乙烯(PVDF)界面的热传导过程,发现热导率随温度升高而上升,并且在高温情况下接近于定值.基于分子动力学获得的TATB热导率并结合界面热导率,分析了PBX炸药的热导与颗粒尺寸的关系,当颗粒尺寸大于100 nm时,界面热阻对于PBX热导率的影响有限.     

带孔硅纳米薄膜热整流及声子散射特性研究

本文基于非平衡的分子动力学模拟方法计算了带有三角形孔的硅纳米薄膜的界面热阻特性,结果表明300-1100 K范围内随着热流方向的改变,在含有三角形孔的硅纳米薄膜中存在热整流效应,热整流系数达28％.同时借助于声子波包动力学模拟方法,获得了不同频率下的纵波声子在三角形孔处的散射特性,结果表明纵波声子在散射过程中产生了横波声子,并且从三角形底部向顶部入射的声子能量透射系数比反向时平均低22％.不对称结构引起的声子透射率的差异是引起热整流效应的主要因素.     

基于多物理场的TFC磁头热传导机理及其影响因素仿真研究

为了利用微尺度热效应的热致飞高控制(TFC)磁头技术实现磁头飞行高度的精确控制,分析了工作状态下TFC滑块在多物理场综合作用下所呈现出来的传热特性及其主要影响因素,考虑了磁头磁盘间超薄气膜的稀薄效应,建立滑块导热、空气轴承表面传热、气膜流动等模型,利用有限元法,对磁头热变形作用机理及热传导特性对滑块动力学特性影响进行了仿真研究,结果表明,建立的传热模型及对雷诺方程的修正适用于求解磁头磁盘界面气膜传热问题和磁头滑块的动力学问题;影响滑块热力学性能的因素主要可以归结为加热器高度、热生成率以及材料的传热系数;空气轴承力及工作表面热变形的双重作用决定了滑块飞行高度的改变.仿真结果为磁头滑块加热器的设计及空气轴承动力学特性分析提供了依据.     

Interface thermal resistance between dissimilar anharmonic lattices

We study interface thermal resistance (ITR) in a system consisting of two dissimilar anharmonic lattices exemplified by the Fermi-Pasta-Ulam and Frenkel-Kontorova models. It is found that the ITR is asymmetric; namely, it depends on how the temperature gradient is applied. The dependence of the ITR on the coupling constant, temperature, temperature difference, and system size is studied. Possible applications in nanoscale heat management and control are discussed.     

Understanding of temperature and size dependences of effective thermal conductivity of nanotubes

The anomalous thermal transport properties of nanotubes may lead to many important applications, but the mechanisms are still unclear. In this work, we present new governing equations for non-Fourier heat conduction in nanomaterials based on the concept of thermomass. The effective thermal conductivities of nanotubes are therefore predicted which agree very well with the available experimental data. Analysis suggests that the inertial effect of heat and the confined heat flux by nanostructured surfaces are two key mechanisms causing the anomalous temperature and size dependences of effective thermal conductivity of nanotubes.     

Normal thermal conduction in lattice models with asymmetric harmonic interparticle interactions

We study the thermal conduction behaviors of one-dimensional lattice models with asymmetric harmonic interparticle interactions. Normal thermal conductivity that is independent of system size is observed when the lattice chains are long enough. Because only the harmonic interactions are involved, the result confirms, without ambiguity, that asymmetry plays a key role in normal thermal conduction in one-dimensional momentum conserving lattices. Both equilibrium and nonequilibrium simulations are performed to support the conclusion.     

Boundary treatment effects on molecular dynamics simulations of interface thermal resistance

Molecular Dynamics simulations of heat conduction in liquid Argon confined in Silver nano-channels are performed subject to three different thermal conditions. Particularly, different surface temperatures are imposed on Silver domains using a thermostat in all and limited number of solid layers, resulting in heat flux in the liquid domain. Alternatively, energy is injected and extracted from solid layers to create a NVE liquid Argon system, which corresponds to heat flux specification. Imposition of a constant temperature region in the solid domain results in an unphysical temperature jump, indicating the presence of an artificial thermal resistance induced by the thermostat. Thermal resistance analyses for the components of each case are performed to distinguish the artificial and interface thermal resistance effects. Constant wall temperature simulations are shown to exhibit superposition of the artificial and interface thermal resistance values at the liquid/solid interface, while applying thermostat on wall layers sufficiently away from the liquid/solid interface results in consistent predictions of the interface thermal resistance. Injecting and extracting energy from each solid layer eliminates the artificial resistance. However, the method cannot directly specify a desired temperature difference between the two solid domains.     

强流脉冲下重复滑动电接触界面的电热特性

固体电枢电磁轨道发射中,膛内枢轨滑动电接触的电热特性关系到滑动界面的接触状态、电流传导品质和界面能量耗散,制约着系统效率和轨道寿命。设计开展了多组不同电流线密度的多发重复试验,通过采集电气试验数据进行迭代计算,得到了滑动接触电阻和界面焦耳热耗散功率的动态变化规律,分析了沉积物随重复发射的演变及电流线密度对电热特性的影响规律,并结合试验后轨道表面熔蚀沉积检测,讨论了滑动电接触界面的演变过程。结果表明:接触电阻稳定临界点和焦耳热耗散功率峰值点都出现在脉冲电流下降沿,接触电阻稳定值量级为10-2 mΩ,焦耳热功率峰值幅值可达10-1 MW;炮口速度随重复次数的增加而降低并趋于稳定,多次重复发射对滑动接触电阻和焦耳热功率较小的影响表明沉积物在发射中再次熔融并对电接触起积极作用;而即使输入能量一致,电流线密度的变化也显著影响了界面焦耳热的生成。     

冲击压缩后热传导的理论研究

 冲击压缩后的界面温度和界面附近的温度历史用Cattaneo热传导理论作了计算，并与Fourier热传导理论的结果作了比较。分析了热弛豫时间常数对界面温度的影响。     

Thermal conductivity and thermal rectification in carbon nanotubes with geometric variations of doped nitrogen: Non-equilibrium molecular dynamics simulations

The thermal conductivity of carbon nanotubes with geometric variations of doped nitrogen is investigated. The phenomenon of thermal rectification shows that the heat transport is preferably in one direction. The asymmetric heat transport of the triangular single-nitrogen-doped carbon nanotubes (SNDCNTs) is larger than that of the parallel various-nitrogen-doped carbon nanotubes (VNDCNTs).     

Symmetry properties of the heat current in non-ballistic asymmetric junctions: A case study

We consider quantum heat flow in two-terminal junctions and inquire on the connection between the transport mechanism and the junction functionality. Using simple models, we demonstrate that the violation of the Landauer behavior in asymmetric junctions does not necessarily imply the onset of thermal rectification. We also demonstrate through a simple example that a spatial inhomogeneity of the energy spectra is not a necessary condition for thermal rectification.     

Modelling of thermal conductance during microthermal machining with scanning thermal microscope using an inverse methodology

In this study, a general methodology for determining the thermal conductance between the probe tip and the workpiece during microthermal machining using Scanning Thermal Microscopy (SThM) has been proposed. The processing system was considered as an inverse heat conduction problem with an unknown thermal conductance. Temperature dependence for the material properties and thermal conductance in the analysis of heat conduction is taken into account. The conjugate gradient method is used to solve the inverse problem. Furthermore, this methodology can also be applied to estimate the thermal contact conductance in other transient heat conduction problems, like metal casting process, injection molding process, and electronic circuit systems.     

Unexpected large thermal rectification in asymmetric grain boundary of graphene

We have investigated the lattice thermal transport across the asymmetric tilt grain boundary between armchair and zigzag graphene by nonequilibrium molecular dynamics (NEMD). We have observed significant temperature drop and ultra-low temperature-dependent thermal boundary resistance. More importantly, we find an unexpected thermal rectification phenomenon. The thermal conductivity and Kapitza conductance is direction-dependent. The effect of thermal rectification could be amplified by increasing the difference of temperature imposed on two sides. Our results propose a promising kind of thermal rectifier and phonon diodes based on polycrystalline graphene without delicate manipulation of the atomic structure.