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.     

Thermal conductivity and thermal diffusivity of the R134a refrigerant in the liquid state

Thermal conductivity and thermal diffusivity of “ozone-safe” refrigerant R134a in liquid state within the range of temperatures 295.9–354.9 K and pressures from the liquid — vapor equilibrium line up to 4.08 MPa have been studied by high-frequency thermal-wave method. The experimental uncertainties of the temperature, pressure, thermal conductivity and thermal diffusivity measurement errors were estimated to be 0.1 K, 3 kPa, 1.5 and 2.5 %, respectively. Values of thermal conductivity and thermal diffusivity of liquid R134a on saturated line have been calculated. Approximation dependences for thermal conductivity and thermal diffusivity within the whole studied range of temperatures and pressures as well as on the saturated line have been obtained. The work was financially supported by the Russian Foundation for Basic Research (grant No. 07-08-00295-a).     

Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate

Equilibrium molecular dynamics (MD) simulations for three system sizes of fully occupied methane hydrate have been performed at around 265 K to estimate the thermal conductivity using the Ewald, Lekner, reaction field, shifted-force and undamped Fennell–Gezelter methods. The TIP4P water model was used in conjunction with a fully atomistic methane potential with which it had been parameterized from quantum simulation. The thermal conductivity was evaluated by integration of the heat flux autocorrelation function (ACF) derived from the Green–Kubo formalism; this approach vas validated by estimation of the average phonon mean free path. The thermal conductivities predicted by non-periodic techniques were in reasonable agreement with the experimental results of 0.62 and 0.68 W/m K, although it was found that the estimates by the non-periodic techniques were up to 25% larger than those of Lekner and Ewald estimates, particularly for larger systems. The results for the Lekner method exhibited the least variation with respect to system size. A decomposition of the heat flux vector into its respective contributions revealed the importance of electrostatic interactions, and how different electrostatic treatments affect the contribution to the thermal conductivity.     

Extension of Planck's law of thermal radiation to systems with a steady heat flux

Planck's law of thermal radiation is limited to equilibrium systems that have a definite temperature and do not carry any heat flux. Here we extend it to steady‐state systems with a constant heat flux. The obtained formulas explicitly describe the spectrum of thermal radiation in every direction and provide a sound basis for the self‐consistent analysis of radiative heat transport across interfaces, gaps, layered and other important structures.     

Effect of precipitates on thermal conductivity of aged Mg-5Sn alloy

Abstract

The influence of precipitates on thermal conductivity of aged Mg-5Sn alloy has been investigated at different heat treatment temperatures. The results show that the thermal conductivity of aged Mg-5Sn alloy increases from 87.5 to 92.8 W·m^?1·K^?1 at 433 K for 720 h and from 87.5 to 122 W·m^?1·K^?1 at 513 K for 120 h with the increasing ageing time. The increasing rate of the former is obviously lower than that of the latter. Meanwhile, the Sn content of precipitates at 433 K is considerably below that of aged Mg-5Sn at 513 K. The interface between precipitates and α-Mg matrix is completely coherent at 433 K for 720 h. The increase in thermal conductivity is mainly attributed to the remaining Sn solutes in α-Mg matrix, and the interface relationship between precipitates and α-Mg matrix.     

稳态导热中的非傅立叶效应

基于热质与热质势的概念,研究了稳态条件下的导热规律.结果表明:热量在输运过程中受到来自热质势场的驱动力以及来自介质的阻力,当两者平衡时,热量的输运规律满足傅立叶导热定律;当惯性力不能被忽略从而两者不平衡时,热量将被加速,热流密度和温度梯度之间的线性关系不再成立,表现出明显的非傅立叶效应.用数值模拟定量地研究了非傅立叶效应对稳态导热过程的影响.     

Molecular dynamics study for the thermal conductivity of diatomic liquid

The thermal conductivity of diatomic liquids was analyzed using a nonequilibrium molecular dynamics (NEMD) method. Five liquids, namely, O₂, CO, CS₂, Cl₂ and Br₂, were assumed. The two-center Lennard-Jones (2CLJ) model was used to express the intermolecular potential acting on liquid molecules. First, the equation of state of each liquid was obtained using MD simulation, and the critical temperature, density and pressure of each liquid were determined. Heat conduction of each liquid at various liquid states [metastable (ρ=1.9ρ_cr), saturated (ρ=2.1ρ_cr), and stable (ρ=2.3ρ_cr)] at T=0.7T_cr was simulated and the thermal conductivity was estimated. These values were compared with experimental results and it was confirmed that the simulated results were consistent with the experimental data within 10%. Obtained thermal conductivities at saturated state were reduced by the critical temperature, density and mass of molecules and these values were compared with each other. It was found that the reduced thermal conductivity increased with the increase in the molecular elongation. Detailed analysis of the molecular contribution to the thermal conductivity revealed that the contribution of the heat flux caused by energy transport and by translational energy transfer to the thermal conductivity is independent of the molecular elongation while the contribution of the heat flux caused by rotational energy transfer to the thermal conductivity increases with the increase in the molecular elongation. Moreover, by comparing the reduced thermal conductivity at various states, it was found that the increase of thermal conductivity with the increase in the density, or pressure, was caused by the increase of the contribution of energy transfer due to molecular interaction.     

Temperature dependence of the thermal conductivity of water: a molecular dynamics simulation study using the SPC/E model

In this study, molecular dynamics simulations of SPC/E (extended simple point charge) water model have been carried out in the canonical (NVT fixed) ensemble over the range of temperatures 300–550 K with Ewald summation. The evaluated thermal conductivity for SPC/E water overestimates the experimental data at 300–550 K. In accordance with experimental data, SPC/E predicts a maximum in the thermal conductivity at 400 K. The temperature dependence of thermal conductivity of SPC/E water was discussed.     

温度对有机物传热影响的分子动力学模拟及微观机理研究

热导率是表征物质导热性能的一个重要物性参数.通过分子模拟从微观角度揭示有机物分子液体导热机理并计算热导率具有重要的理论意义和应用价值.通过非平衡态分子动力学模拟方法,分别模拟了庚烷、己醛、2-己酮和己醇在263～363 K的热传导过程并得到了热导率.4种有机物在263～363 K下热导率的计算值与实验值的相对平均偏差分别小于5.40%,5.46%,4.29%和7.80%,表明模拟结果与实验结果基本一致.热流分解和原子热路径的结果表明,对总热流有显著贡献的库仑相互作用项、范德华相互作用项和扭转角项都随着温度的升高而减小,这使得4种有机物的热导率随着温度的升高而降低.同时研究表明温度的升高增大了分子的原子振动,加速了分子运动,降低了模拟体系的质量密度.本文为温度对液体热传导影响提供了微观解释和理论依据.     

导热优化:热耗散与最优导热系数场

本文讨论了通过重新布置场内的导热系数分布来强化热传导的导热优化问题。针对边界上传热量一定的任意几何区域的稳态导热,在全场的导热系数积分为定值的条件下,以最小热耗散作为目标,利用变分方法导出了导热优化的基本准则;导热系数与局部热流密度成正比。该准则指导下的导热优化过程可获得热耗散最小的导热系数分布。实例证明了该方法是有效且合理的。     

Effects of fullerene coalescence on the thermal conductivity of carbon nanopeapods

The heat conduction and its dependence on fullerene coalescence in carbon nanopeapods (CNPs) have been investigated by equilibrium molecular dynamics simulations. The effects of fullerene coalescence on the thermal conductivity of CNPs were discussed under different temperatures. It is shown that the thermal conductivity of the CNPs decreases with the coalescence of encapsulated fullerene molecules. The thermal transmission mechanism of the effect of fullerene coalescence was analysed by the mass transfer contribution, the relative contributions of phonon oscillation frequencies to total heat current and the phonon vibrational density of states (VDOS). The mass transfer in CNPs is mainly attributed to the motion of encapsulated fullerene molecule and it gets more restricted with the coalescence of the fullerene. It shows that the low-frequency phonon modes below 20 THz contribute mostly to thermal conductivity in CNPs. The analysis of VDOS demonstrates that the dominating contribution to heat transfer is from the inner fullerene chain. With the coalescence of fullerene, the interfacial heat transfer between the CNT and fullerene chain is strengthened; however, the heat conduction of the fullerene chain decreases more rapidly at the same time.     

聚氨酯泡沫液氮温度下热导率的测量

运用稳态径向热流法对液氮温度下聚氨酯泡沫的热导率进行了测定 ,根据 GJB 1875 - 94建立的试验装置确保了使用径向量热法的前提条件。在液氮温度下聚氨酯泡沫的热导率可以达到 0 .86× 10 - 2 W/ m· K ,结果表明 :此材料在液氮的输运系统中是一种优良的绝热材料。另外 ,对聚氨酯泡沫的导热机理进行了讨论 ,最后对试验进行了误差分析 ,得到的最大相对误差为 4 %。     

热质的运动与传递-微尺度导热中的热质动能效应

基于热质(热量的当量动质量)的概念,通过建立和分析热质的运动方程得到了反映热质动能变化的稳态导热微分方程,表明Fourier导热定律只有在热质的动能变化相对热质势能变化很小而可以忽略时才成立;在高热流密度和低温的情况下热质的动能变化不可忽略,这种动能效应表现为热流密度和温度梯度不再成线性关系.动能效应也导致Fourier导热定律不能通过热流和温度梯度准确地获得物体的导热系数,本文基于热质运动方程给出了导热系数动能效应的修正式.最后针对高热流密度和低温一维稳态导热进行了分子动力学模拟验证.     

Experimental determination of interfacial energies for Ag2Al solid solution in the CuAl2--Ag2Al system

The equilibrated grain boundary groove shapes of solid solution Ag2Al in equilibrium with an Al-Cu-Ag liquid were observed from a quenched sample with a radial heat flow apparatus.The Gibbs-Thomson coefficient,solid-liquid interfacial energy and grain boundary energy of the solid solution Ag2Al have been determined from the observed grain boundary groove shapes.The thermal conductivity of the solid phase and the thermal conductivity ratio of the liquid phase to solid phase for Ag2Al-28.3 at the %CuAl2 alloy at the melting temperature have also been measured with a radial heat flow apparatus and Bridgman type growth apparatus,separately.     

Decomposition model for phonon thermal conductivity of a monatomic lattice

An analytical treatment of decomposition of the phonon thermal conductivity of a crystal with a monatomic unit cell is developed on the basis of a two-stage decay of the heat current autocorrelation function observed in molecular dynamics simulations. It is demonstrated that the contributions from the acoustic short- and long-range phonon modes to the total phonon thermal conductivity can be presented in the form of simple kinetic formulas, consisting of products of the heat capacity and the average relaxation time of the considered phonon modes as well as the square of the average phonon velocity. On the basis of molecular dynamics calculations of the heat current autocorrelation function, this treatment allows for a self-consistent numerical evaluation of the aforementioned variables. In addition, the presented analysis allows, within the Debye approximation, for the identification of the temperature range where classical molecular dynamics simulations can be employed for the prediction of phonon thermal transport properties. As a case example, Cu is considered.     

非能动传热球床堆有效导热系数的壁面效应分析

本文针对非能动传热机制下简单立方球床堆有效导热系数进行了数值研究,根据有效导热系数的空间分布特性,对球床堆的近壁面区域和主体区域作了划分;分析了不同非能动传热机制下的有效导热系数的壁面效应;最后分析了导热、辐射和自然对流对近壁面和主体区域有效导热系数的贡献。结果发现,近壁面区域是在壁面附近一个球径范围内的区域;由于辐射和自然对流的影响,相同温度下近壁面有效导热系数比主体区域的有效导热系数小了近15%。当温度分别超过950 K和1080 K时,辐射成为球床堆主体区域和近壁面区域的主导传热机制;自然对流对有效导热系数的贡献并不大,当温度超过600 K时,自然对流可以忽略。研究结果可以为高温球床堆的设计与优化提供理论基础。     

Thermal conductivity of ozone-safe C10M1 refrigerant in liquid and gaseous phases

Thermal conductivity of ozone-safe refrigerant C10M1 in liquid (303.9–342.4 K, 1.23–4.257 MPa) and gaseous (324–398.15 K; 0.672–2.107 MPa) states was studied by the methods of high-frequency thermal waves and coaxial cylinders. The estimated measurement errors for the temperature, pressure, and thermal conductivity are ±0.02 K, ±1.5 kPa, and ±1.5–2.5 %, correspondingly. Approximation dependencies for thermal conductivity were obtained over the studied range of temperatures and pressures as well as on the dew and bubble lines. It is shown that thermal conductivity in the liquid state is additive relative to mass concentrations of components. The work was financially supported by the Russian Foundation for Basic Research (grant No. 04-02-16355).     

Loop thermosiphon thermal collector for waste heat recovery power generation

A loop thermosiphon thermal collector was developed for the waste heat recovery power generation with electric capacity of 500 W. The heat collector with heat transfer area of 0.159 m² (500 mm width and 300 mm depth) was connected to the condenser with a shrunken heat transfer area by a loop. The thermal performance of the apparatus was declined when increasing the water filling rate to 90% as the working fluid occupied the internal volume. In the range of water filling rate between 30% and 60%, the effective thermal conductivity was around100 times of the conductivity of copper.     

THERMAL CONDUCTIVITY OF METALLIC WIRES

The effect of radial thickness on the thermal conductivity of a free standing wire is investigated. The thermal conductivity is evaluated using the Boltzmann equation. A simple expression for the reduction in conductivity due to the increase of boundary scattering is presented. A comparison is made between the experimental results of indium wires and the theoretical calculations. It is shown that this decrease of conductivity in wires is smaller than that in film where heat flux is perpendicular to the surface.