Translation-rotation coupling and heat transfer in orientationally-disordered phase of CCl4

The isochoric thermal conductivity of an orientationally-disordered phase of CCl₄ is analysed within a model in which heat is transferred by phonons and above the phonon mobility edge by ”diffusive” modes migrating randomly from site to site. The mobility edge ω₀ is found from the condition that the phonon mean-free path cannot become smaller than half the phonon wavelength. The contributions of phonon-phonon, one-, and two-phonon scattering to the total thermal resistance of solid CCl₄ are calcualted under the assumption that the different scattering mechanisms contribute additively. An increase in the isochoric thermal conductivity with temperature is explained by suppression of phonon scattering at rotational excitations due to a decrease in correlation in the rotation of neighbouring molecules.     

Effects of contact shape on ballistic phonon transport in semiconductor nanowires

We study the effects of contact shape on ballistic phonon transport in semiconductor nanowires at low temperatures using an approximative scalar model of continuum elasticity. Five different contacts connected to two semiconductor nanowires with different transverse widths are discussed. Numerical results show that the contact shape acts as an ‘acoustic impedance adaptor’, playing a crucial role on the ballistic phonon transmission and thermal conductance. The phonon coupling in the contacts with certain length facilitates ballistic phonon transmission compared to the abrupt interface, in which the phonon scattering is the strongest. It is found that the more the contact is abrupt, the smaller the thermal conductance is. The catenoidal contact rather than the abrupt interface is also the competitive candidate to obtain bigger thermal conductance. These results indicate that choosing an appropriate contact shape is one of the most critical factors to accurately measure the thermal conductance with a very high precision and reliability in different temperature ranges at low temperatures.     

Interfacial thermal resistance in multilayer graphene structures

The cross-plane thermal conductivities of multilayer graphene are investigated using nonequilibrium molecular dynamics simulation. It is found that the interfacial thermal resistance in multilayer graphene structures is strongly layer number dependent. It decreases with increasing layer number and reaches a limit as layer number is large enough. The interfacial thermal resistance for graphite and multilayer graphene has an anomalous relationship with temperature compared with that in superlattice structures. It increases with the temperatures above room temperature, which is attributed to phonon tunneling effects. Phonon tunneling probability is reduced due to the decreased phonon wavelength while temperature rises, which in turn causes the increased interfacial thermal resistance.     

The physical process of melting and freezing

It is suggested that at the melting temperature the wavelength of the average thermal phonon vibration is equal to or is a harmonic of the distance separating the atomic layers in the crystal. This resonance between the phonon and lattice vibrations equals out the energy of the vibrating atoms in the surface layer. If this “uniform” energy is higher than the energy corresponding to the metastable transition state then all the surface atoms lose its position stability. In order to make the jump to the next potential well energy is required to overcome on the viscous resistance of the liquid. If this energy, latent heat of fusion, is supplied then the atomic/molecular sheet or platelets from the surface are detached and melting occurs. The proposed model is consistent with all of the characteristic features of melting and freezing. Equations calculating the average phonon wavelength and the corresponding lattice distance at the melting temperature are derived from fundamental thermodynamic relationships. The required thermodynamic parameters are determined from experiments of the nine selected highly symmetrical solids. The calculated wavelengths of the phonon vibration are equal to or is a harmonic of the $d$-spacing of the atomic/molecular layers in agreement with theory.     

Résistance thermique de contact entre isolateurs

The transport of heat between smooth sapphire surfaces has been measured in ultra-high vacuum in the temperature range from 15 to 300°K. The contact consists of a sphere pressed against a plane with a variable load up to 5 kp. In this way the contact shape is well defined and reproducible. The thermal resistance can be separated into two terms: the constriction resistance and the boundary resistance. A model has been developed to describe the last term. Two parameters must be introduced to take into account the phonon scattering at the interface. The experimental results as a function of load and temperature are in very good agreement with such a model. The influence of different surface treatments is also well explained. Additional results for the contact between rough surfaces, which needs a simple extension of the previous theory, are reported.     

Size-dependent phonon transmission across dissimilar material interfaces

In this paper, we study the size effects on the phonon transmission across material interfaces using the atomistic Green's function method. Layered Si and Ge or Ge-like structures are modeled with a variety of confined sizes in both transverse and longitudinal directions. The dynamical equation of the lattice vibration (phonon waves) is solved using the Green's function method and the phonon transmission is calculated through the obtained Green's function. Phonon transmission across a single interface of semi-infinite Si and Ge materials is studied first for the validation of the methodology. We show that phonon transmission across an interface can be tuned by changing the mass ratio of the two materials. Multi-layered superlattice-like structures with longitudinal size confinement are then studied. Frequency-dependent phonon transmission as a function of both the number of periods and the period thickness is reported. A converged phonon transmission after ten periods is observed due to the formation of phonon minibands. Frequency-dependent phonon transmission with transverse size confinement is also studied for the interface of Si and Ge nanowire-like structures. The phonon confinement induces new dips and peaks of phonon transmission when compared with the results for a bulk interface. With increasing size in the transverse direction, the phonon transmission approaches that of a bulk Si/Ge interface.     

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.     

Phonon transport in silicon-silicon and silicon-diamond thin films: Consideration of thermal boundary resistance at interface

Phonon transport across the silicon-silicon and silicon-diamond dielectric films is examined. To simulate the phonon transport in the films EPRT is accounted and numerical solutions are obtained with the consideration of 1 K difference across the films prior to the initiation of the phonon transport. The diffuse mismatch model is introduced to account for the thermal boundary resistance at the interface of the films. To validate the code developed, the steady and transient cases for phonon transport in silicon film are carried out. It is found that the equilibrium temperature of phonons attains higher value at the interface of silicon films in silicon-silicon films than that corresponding to silicon-diamond films. The predictions of phonon temperature distribution in the silicon film agree well with its counterpart reported in the previous studies.     

多空穴错位分布对石墨纳米带中热输运的影响

利用非平衡格林函数方法研究了石墨纳米带中三空穴错位分布对热输运性质的影响.研究结果发现:三空穴竖直并排结构对低频声子的散射较小,导致低温区域三空穴竖直并排时热导最大,而在高频区域,三空穴竖直并排结构对高频声子的散射较大,导致较高温度区域三空穴竖直并排时热导最小;三空穴的相对错位分布仅能较大幅度地调节面内声学模高频声子的透射概率,而三空穴的相对错位分布能较大幅度地调节垂直振动膜高频声子和低频声子的透射概率,导致三空穴的相对错位分布不仅能大幅调节面内声学模和垂直振动模的高温热导,也能大幅调节垂直振动模的低温热导.研究结果阐明了空穴位置不同的石墨纳米带的热导特性,为设计基于石墨纳米带的热输运量子器件提供了有效的理论依据.     

固-固接触热传导的声子传递系数

声子传递系数是影响低温接触界面热传导的重要因素,文中对中间低温(20K~200K)接触传导模型的声子传递系数进行了讨论,分析了接触界面温差、弹性镜面传递和散射传递下的声子传递系数;还讨论了热流方向对声子传递系数的影响;指出了声失配理论预测值与实验值间存在差别的可能原因。该讨论对分析接触热传导有一定意义。     

Thermal boundary resistance at the interface between a crystal and a disordered solid

The thermal boundary resistance at the interface between a crystalline and a disordered solid with large scattering mismatch but negligible acoustic mismatch is calculated. Under the assumption that phonon scattering in the disordered material is predominantly elastic and strongly frequency dependent, the thermal boundary resistance derives from the spectral redistribution of the heat current by inelastic processes in the vicinity of the interface.     

Energy transport in silicon–aluminum composite thin film during laser short-pulse irradiation

Energy transport in silicon–aluminum composite thin films due to short-pulse laser irradiation is examined. Frequency dependent phonon transport in the silicon film is considered to formulate equivalent equilibrium temperature while modified two-equation model is used in the aluminum film to obtain electron and phonon temperatures. Thermal boundary resistance across the films is incorporated in the analysis. Transmittance, reflectance, and absorption of the incident laser beam are determined using the transfer matrix method. Equivalent equilibrium temperatures resulted from frequency dependent and frequency independent solutions are compared. It is found that phonon temperature increase at the aluminum interface is suppressed by phonon transport to the silicon film, which is more pronounced at low laser pulse intensities. The influence of the ballistic phonons on equivalent equilibrium temperature in the silicon film is found to be significant.     

表面粗糙度对薄膜面向热导率的影响研究

通过求解声子辐射输运方程(EPRT)计算得到了薄膜的面向晶格热导率.在薄膜界面采用与声子波长相关的镜反射率模型,考虑了薄膜的厚度、温度和表面粗糙度等对其热导率的影响.结果表明,界面粗糙度对薄膜热导率的影响很大.减小界面粗糙度,会使得薄膜热导率大大增加.另外,薄膜厚度减小使得热导率峰值对应的温度增加.     

尺寸效应对微通道内固液界面温度边界的影响

采用非平衡分子动力学方法模拟不同浸润性微通道内液体的传热过程,分析了尺寸效应对固液界面热阻及温度阶跃的影响.研究结果表明,界面热阻随微通道尺寸的变化可分为两个阶段,即小尺寸微通道的单调递增阶段和大尺寸微通道的恒定值阶段.随着微通道尺寸的增加,近壁区液体原子受对侧固体原子的约束程度降低,微通道中央的液体原子自由移动,固液原子振动态密度近似不变,使得尺寸效应的影响忽略不计.上述两种阶段的微通道尺寸过渡阈值受固液作用强度与壁面温度的共同作用:减弱壁面浸润性,过渡阈值向大尺寸区域迁移;相较于低温壁面,高温壁面处的过渡阈值更大.增加微通道尺寸,固液界面温度阶跃呈单调递减趋势,致使壁面温度边界和宏观尺度下逐渐符合.探讨尺寸效应有助于深刻理解固液界面能量输运及传递机制.     

Radiative phonon transport in silicon and collisional energy transfer in aluminum films due to laser short-pulse heating: Influence of laser pulse intensity on temperature distribution

Energy transfer across aluminum and silicon films through phonon transport is examined in line with the laser short-pulse interaction with the aluminum film. The modified two-equation model is incorporated to compute electron and lattice site temperatures in the aluminum film while phonon radiative transport is used to predict equilibrium temperature in the silicon film. The thermal boundary resistance is considered at the interface of the films in the analysis. The numerical scheme using the finite difference method is adopted to solve the governing equations of energy. It is found that lattice site temperature rise is gradual in the aluminum film in the late heating period. However, equilibrium temperature decay is sharp in the region of silicon interface during this period. The thermal boundary resistance lowers lattice site temperature considerably in the region of the aluminum interface.     

α-quartz as a substrate in thermal phonon radiation

Using the mechanical strong anisotropic-quartz, measurements of radiation temperature as a function of phonon radiation power were performed for gold and copper radiators evaporated on theX- orZ-crystal face, respectively. The comparison with theoretical model calculations of phonon transmission across the interface yields agreement with the isotropic/anisotropic acoustic mismatch model. A strong increase in radiation temperature in comparison to linear emission models is observed at temperatures above about 40 K. We suppose that this effect is due to phonon back-scattering which leads to a back-heating of the metal film.Supported by Bundesministerium für Forschung und Technologie     

铝纳米颗粒的热物性及相变行为的分子动力学模拟

采用分子动力学方法模拟了纳米金属铝在粒径为0.8-3.2 nm 时的熔点、密度和声子热导率的变化, 研究了粒径为1.6 nm的铝纳米颗粒的密度、比热和声子热导率随温度的变化. 采用原子嵌入势较好地模拟了纳米金属铝的热物性及相变行为, 根据能量-温度曲线和比热容-温度曲线对铝纳米颗粒的相变温度进行了研究, 并利用表面能理论、尺寸效应理论对铝纳米颗粒熔点的变化进行了分析. 随着纳米粒径的不断增大, 铝纳米颗粒的熔点呈递增状态, 当粒径在2.2-3.2 nm时, 熔点的增幅减缓, 但仍处于递增趋势. 随着纳米粒径的增大, 铝纳米颗粒的密度呈单调递减, 热导率则呈线性单调递增, 且热导率的变化情况符合声子理论. 随着温度的升高, 粒径为1.6 nm的铝纳米颗粒的密度、热导率均减小. 该模拟从微观原子角度对纳米材料的热物性进行了研究, 对设计基于铝纳米颗粒的相变材料具有指导意义.     

Kapitza resistance in basic chain models with isolated defects

We explore numerically the boundary Kapitza resistance in one-dimensional chain models with isotopic and/or coupling defects for variety of the inter-particle potentials. In linear models, the Kapitza resistance is well-defined and size-independent (contrary to the bulk heat conduction coefficient), but depends on the parameters of thermostats used in the simulation. For β-FPU model one also encounters the dependence on the thermostats; in addition, the simulated boundary resistance strongly depends on the total system size. Finally, in the models characterized by convergent bulk heat conductivity (chain of rotators, Frenkel-Kontorova model) the boundary resistance is thermostat- and size-independent. In linear chains, the Kapitza resistance is temperature-independent; thus, its temperature dependence allows one to judge on significance of the nonlinear interactions in the phonon scattering processes at the interface.