金属纳米颗粒的热导率

本文使用统计模拟方法对金属纳米颗粒的电子平均自由程进行了计算,并考察了纳米颗粒的晶格比热和声子平均群速度,最后应用动力学理论对纳米颗粒的电子热导率和声子热导率分别进行了求解.研究结果表明:具有相同特征尺寸的方形、球形纳米颗粒的无量纲电子(或声子)平均自由程比较接近.金属纳米颗粒的电子热导率远大于声子热导率;电子、声子热导率随着直径减小呈现降低趋势,而电子热导率的颗粒尺度依赖性比声子热导率更为明显;随着颗粒直径进一步减小,声子热导率与电子热导率趋于同一数量级.当纳米颗粒特征尺寸大于4倍块材电子(或声子)平均自由程,其电子(或声子)热导率的颗粒尺度依赖性将减弱.     

小尺寸铝纳米团簇的相变行为

采用分子动力学方法模拟了半径从0.3–1.3 nm变化的小尺寸铝纳米团簇的熔化、凝固行为. 基于势能-温度曲线、热容-温度曲线分析, 获得了熔点、凝固点与尺寸的依变关系, 并利用表面能理论、小尺寸效应开展了现象分析.研究表明, 铝团簇原子数小于80时, 熔点和凝固点的尺寸依赖性出现无规律的异常变化; 而大于该原子数, 熔、凝固点则随着团簇尺寸的减小而单调下降; 当原子数为27时, 团簇熔点高于块材熔点近40 K. 同时, 铝纳米团簇呈现出凝固滞后现象, 即凝固点低于熔点. 关键词： 纳米团簇 熔点 凝固点 分子动力学     

水基ZnO纳米流体电导和热导性能研究

利用水热法生成了形状规则、粒径均匀的球形ZnO纳米颗粒, 并超声分散于水中, 制备得到稳定的水基ZnO纳米流体. 实验测量水基ZnO纳米流体在体积分数和温度变化时的电导率, 并测试室温下水基ZnO纳米流体在不同体积分数下的热导率. 实验结果表明, ZnO纳米颗粒的添加较大地提高了基液(纯水)的热导率和电导率, 水基ZnO纳米流体的电导率随纳米颗粒体积分数增加呈非线性增加关系, 而电导率随温度变化呈现出拟线性关系; 纳米流体的热导率与纳米颗粒体积分数增加呈近似线性增加关系. 本文在经典Maxwell热导模型和布朗动力学理论的基础上, 同时考虑了吸附层、团聚体和布朗运动等因素对热导率的影响, 提出了热导率修正模型.将修正模型预测值与实验值对比, 结果表明修正模型可以较为准确地计算出纳米流体的热导率. 关键词： 水热法 电导率 热导率 热导模型     

Y3Al5O12的热输运性质的第一性原理研究

基于密度泛函微扰理论（DFPT）结合模守恒赝势方法进行晶格动力学模拟.得到了钇铝石榴石（YAG）的声子态密度、分波声子态密度和声子的色散谱.利用第一Brillouin区的特殊点取样方法,计算了YAG的比热容和布局数平均的声子群速度.在非谐相互作用下,利用Fermi黄金公式结合第一Brillouin区的特殊点取样方法,得出了YAG非谐声子平均自由程.综合考虑了两种声子散射机制,得到了YAG陶瓷的热导率.结果表明,对于YAG陶瓷,在低温时,晶界散射将对热阻起主要作用;在高于一定温度时,三声子相互作用对热阻的贡献将占主导地位.同时也从理论上证明了Sato等提出的在室温以上,YAG陶瓷与单晶的热导率的差异可以忽略的观点.所得到的热导率、比热容随温度的变化与实验结果很好地符合.     

纳米二氧化钛材料的相变和声子限制效应(英文)

拉曼光谱用于研究二氧化钛材料的相变和声子限制效应。化学溶液方法制备了TiO2纳米晶材料。其平均粒度为 6 8- 2 7 9nm。最低频率 1 5 2cm- 1 Eg 模随粒度减小出现蓝移和加宽。在声子限制模型下 ,理论上对不同粒度的TiO2 纳米晶 (6 8,1 0 3和 2 7 9nm)的频移和线宽进行计算 ,结果与实验吻合得很好。研究了TiO2 纳米晶锐钛矿 -金红石相变 ,其相变温度为 6 5 0 - 6 90℃ ,比体块TiO2 的相变温度 1 0 0 0℃低 ,表明了相变的尺寸效应     

基于分子动力学的石墨炔纳米带空位缺陷的导热特性

空位缺陷石墨炔比完整石墨炔更贴近实际材料,而空位缺陷的多样性可导致更丰富的导热特性,因此模拟各种空位缺陷对热导率的影响显得尤为重要.采用非平衡分子动力学方法,通过在纳米带长度方向上施加周期性边界条件,基于AIREBO(adaptive intermolecular reactive empirical bond order)势函数描述碳-碳原子间的相互作用,模拟了300 K时单层石墨炔纳米带乙炔链上单空位缺陷和双空位缺陷以及苯环上单空位缺陷对其热导率的影响,利用Fourier定律计算热导率.模拟结果表明,对于几十纳米尺度范围内的石墨炔纳米带热导率,1)由于声子的散射集中和声子倒逆过程增强,与完美无缺陷的石墨炔纳米带相比,空位缺陷会导致石墨炔纳米带热导率的下降;2)由于声子态密度匹配程度高低的不同,相比于乙炔链上的空位缺陷,苯环的空位缺陷对石墨炔纳米带热导率影响更大,乙炔链上空位缺陷数量对石墨炔纳米带热导率的影响明显;3)由于尺寸效应问题,随着长度增加,石墨炔纳米带热导率会相应增大.本文的研究可为在一定尺度下进行石墨炔纳米带热导率的调控问题提供参考.     

纳米颗粒对沸腾活化核心密度的影响

根据实验所得沸腾曲线,对纳米颗粒悬浮液进行稳态数值模拟,计算了不同过热度下活化核心的密度.计算结果表明一对于不同浓度的纳米颗粒悬浮液,在考虑了其物性变化对沸腾传热的影响外,颗粒的加入对活化核心密度产生的影响是主要的因素,并且影响效果随颗粒浓度的变化不呈单向趋势.     

Y3Al5O12的热输运性质的第一性原理研究

基于密度泛函微扰理论（DFPT）结合模守恒赝势方法进行晶格动力学模拟.得到了钇铝石榴石（YAG）的声子态密度、分波声子态密度和声子的色散谱.利用第一Brillouin区的特殊点取样方法,计算了YAG的比热容和布局数平均的声子群速度.在非谐相互作用下,利用Fermi黄金公式结合第一Brillouin区的特殊点取样方法,得出了YAG非谐声子平均自由程.综合考虑了两种声子散射机制,得到了YAG陶瓷的热导率.结果表明,对于YAG陶瓷,在低温时,晶界散射将对热阻起主要作用;在高于一定温度时,三声子相互作用对热阻的贡献将占主导地位.同时也从理论上证明了Sato等提出的在室温以上,YAG陶瓷与单晶的热导率的差异可以忽略的观点.所得到的热导率、比热容随温度的变化与实验结果很好地符合. 关键词： 声子平均自由程 密度泛函微扰理论 3Al₅O₁₂声子结构')" href="#">Y₃Al₅O₁₂声子结构 热导率     

空位缺陷对碳纳米管/石墨烯纳米带导热的影响

本文利用分子动力学方法研究空位缺陷对碳纳米管和石墨烯纳米带导热特性的影响,并分析声子态密度、声子模式参与率探究导热机理。研究表明:空位缺陷引起碳管和纳米带热导率降低,在200～600 K的温度范围内,碳管和纳米带热导率的下降幅度分别可达47.57%、38.84%.碳管和纳米带热导率的降低归因于声子态密度衰减且声子模式参与率较小.由于边界散射作用削弱了缺陷对纳米带热导率的影响,纳米带热导率的降低幅度低于碳管.     

铝纳米薄膜热导率的实验研究

金属纳米薄膜作为一种典型的纳米材料,已广泛应用于信息技术领域。研究表明,随着金属薄膜特征尺寸的减小,金属薄膜体现出与常规不同的热输运特性。本文采用飞秒激光泵浦-探测实验方法,结合抛物两步模型和修正的抛物两步模型,对铝纳米薄膜热导率进行研究。结果表明,考虑了声子热导率修正的抛物两步模型比抛物两步模型更能准确描述热反射信号。拟合得到铝膜热导率分别为98 W·m~(-1)·K~(-1)和94 W.m~(-1)·K~(-1),小于铝的体材料热导率,铝纳米薄膜热导率具有尺度效应,同时拟合得到声子热导率为2.8 W·m~(-1)·K~(-1),提出一种利用飞秒激光泵浦-探测测量声子热导率的方法。     

纳米石墨烯片-正十八烷复合相变材料制备及热物性研究

本文分别制备了纳米石墨烯片质量分数为0%, 0.5%, 1%, 1.5%, 2%的纳米石墨烯片-正十八烷复合相变材料,并通过扫描电镜测试、红外光谱分析、差示扫描量热实验及导热分析等实验对其形貌结构及热物性进行表征和研究.实验表明本文制备的纳米石墨烯-正十八烷复合相变材料具有很好的相变稳定性;当纳米石墨烯片的质量分数达到2%时,复合相变材料的导热系数相对于纯十八烷高出了89.4%.     

包含倾斜晶界的双晶ZnO的热输运行为

用嵌入位错线法和重合位置点阵法构建含有小角度和大角度倾斜角的双晶氧化锌纳米结构.用非平衡分子动力学方法模拟双晶氧化锌在不同倾斜角度下的晶界能、卡皮查热阻,并研究了样本长度和温度对卡皮查热阻和热导率的影响.模拟结果表明,晶界能在小角度区域随倾斜角线性增加,而在大角度区域达到稳定,与卡皮查热阻的变化趋势一致.热导率随样本长度的增加而增加,卡皮查热阻表现出相反的趋势.然而随着温度的增加,热导率和卡皮查热阻都减小.通过比较含5.45°和38.94°晶界样本的声子态密度,发现声子光学支对热传导的影响不大,主要由声子声学支贡献,大角度晶界对声子散射作用更强,声学支波峰向低频率移动.     

The influence of structural features on the thermal conductivity of polycrystalline zinc sulfide

The thermal conductivity of single-crystal zinc sulfide and optically transparent zinc sulfide polycrystals differing in crystal grain size and density is experimentally investigated in the temperature range 80–400 K. It is shown that the thermal conductivity of polycrystalline samples substantially depends on the crystal grain size and the defect concentration in the grain-boundary layers. In zinc sulfide samples with a grain size of 1 μm, excess thermal resistance due to phonon scattering by grain boundaries is observed at temperatures T<130 K. It is demonstrated that, at higher temperatures (T>210 K), the heat transfer is associated not only with transverse phonon modes but also with longitudinal phonon modes and the role of the latter modes increases with an increase in temperature. __________ Translated from Fizika Tverdogo Tela, Vol. 44, No. 2, 2002, pp. 251–256. Original Russian Text Copyright ? 2002 by Lugueva, Luguev.     

Experimental study on enhanced heat transfer of nanocomposite phase change materials

Nanocomposite phase change materials (NCPCMs) containing different mass fractions (nanomaterial concentration) and different copper nanoparticle (CN)/multi-walled carbon nanotubes (MWCNT) mass ratios were prepared and experimentally studied. Latent heat and thermal conductivity of the NCPCMs were studied and calculated by using the T-history method. The results revealed that addition of CN or MWCNT to the phase change material (PCM) resulted in NCPCMs with enhanced thermal conductivity and charge rates, respectively. However, when both nanoparticle materials were added to the PCM simultaneously, the resulting NCPCMs improved their thermal performance below expectations as a result of agglomeration and sedimentation between the two additives. Thus, the NCPCMs containing only CN or MWCNT showed superior thermophysical properties than the pure PCM, while the NCPCM containing both CN and MWCNT did not improve the thermal characteristic of PCM significantly.     

纳晶铜晶粒尺寸对热导率的影响

用热压烧结法制备得到纳晶铜块体. 用激光法测定了不同温度下制备得到的纳晶铜块体的热导率, 并建立卡皮查热阻模型对样品热导率进行模拟. 通过对比, 模拟结果与实验数据基本一致. 随着热压烧结温度的升高, 纳晶铜晶粒尺寸也随之增大. 在900和700 ℃其热导率分别达到了最大和最小值且所对应的热导率分别为200.63和233.37 W·m^-1·K^-1, 各占粗晶铜块体热导率的53.4%和60.6%. 验证了纳晶铜热导率在一定的晶粒尺寸范围内具有尺寸效应, 随着晶粒尺寸的减小, 热导率逐渐减小.     

Physics and mechanics of heat exchange processes in nanofluid flows

Nanofluids present a new type of dispersed fluids consisting of a carrier fluid and solid nanoparticles. Unusual properties of nanofluids, particularly high thermal conductivity, make them eminently suitable for many thermophysical applications, e.g., for cooling of equipment, designing of new heat energy transportation and production systems and so on. This requires a systematic study of heat exchange properties of nanofluids. The present paper contains the measurement results for the heat transfer coefficient of the laminar and turbulent flow of nanofluids on the basis of distilled water with silica, alumina and copper oxide particles in a minichannel with circular cross section. The maximum volume concentration of particles did not exceed 2%. The dependence of the heat transfer coefficient on the concentration and size of nanoparticles was studied. It is shown that the use of nanofluids allows a significant increase in the heat transfer coefficient as compared to that for water. However, the obtained result strongly depends on the regime of flow. The excess of the heat transfer coefficient in the laminar flow is only due to an increase in the thermal conductivity coefficient of nanofluid, while in the turbulent flow the obtained effect is due to the ratio between the viscosity and thermal conductivity of nanofluid. The viscosity and thermal conductivity of nanofluids depend on the volume concentration of nanoparticles as well as on their size and material and are not described by classical theories. That is why the literature data are diverse and contradictory; they do not actually take into account the influence of the mentioned factors (size and material of nanoparticles). It has been shown experimentally and by a molecular dynamics method that the nanofluid viscosity increases while the thermal conductivity decreases with the decreasing dispersed particle size. It is found experimentally for the first time that the nanofluid viscosity coefficient depends on the particle material. The higher is the density of particles, the higher is the thermal conductivity coefficient of nanofluid.     

石墨烯气凝胶复合相变材料的热物性研究

相变材料利用其相变潜热能力可吸收储存和释放利用热量,同时在相变过程中其温度浮动小,能够实现温度控制从而用于热管理.但是其低热导率和易泄露问题严重制约了其性能.石墨烯气凝胶因其丰富的多孔结构而具有较大的比表面积,可吸附相变材料解决其泄露问题,同时石墨烯的高导热系数可提高相变材料的热导率.这里选取正十八烷为相变材料,制备了不同质量分数的石墨烯气凝胶复合相变材料.测得石墨烯气凝胶含量为13.99 wt%的样品,其导热系数比纯正十八烷高出306.2%,熔化潜热和凝固潜热分别下降了13.8%和10.8%.分子动力学模拟结果表明,石墨烯气凝胶的引入会在一定程度上增强正十八烷分子的有序性和一致性,即在同一温度下复合相变材料中的正十八烷分子比纯正十八烷分子拥有更集中分布的末端距和扭转角,径向分布函数和自扩散系数都相对较低,说明石墨烯材料的引入可以提升正十八烷的导热系数.     

Micro-hot-spot model taking into account the temperature dependence of the laser pulse absorption efficiency factor

An improved model of the laser initiation of the explosive decomposition of energetic materials containing light-absorbing nanoparticles is investigated. The model takes into account how the light absorption efficiency factor changes with an increasing temperature. It is demonstrated that, as the temperature of an aluminum nanoparticle in pentaerythritol tetranitrate increases from 300 to 700 K, the light absorption efficiency factor increases by a factor of over 2. It is also shown that, for each particular nanoparticle radius in the 40–150 nm range, the temperature dependence of the light absorption efficiency factor over the relevant temperature range can be interpolated well by a second-order polynomial. Taking into account the variation of the efficiency of light absorption by the aluminum nanoparticle in the initiation of the explosive decomposition of pentaerythritol tetranitrate by a 12-ns-long neodymium laser pulse reduces the calculated critical energy density by a factor of 2.11 and decreases the optimum nanoparticle radius from 98 to 92 nm.     

Effects of surface charges on phonon properties and thermal conductivity in GaN nanofilms

Surface charges can modify the elastic modulus of nanostructure, leading to the change of the phonon and thermal properties in semiconductor nanostructure. In this work, the influence of surface charges on the phonon properties and phonon thermal conductivity of GaN nanofilm are quantitatively investigated. In the framework of continuum mechanics,the modified elastic modulus can be derived for the nanofilm with surface charges. The elastic model is presented to analyze the phonon properties such as the phonon dispersion relation, phonon group velocity, density of states of phonons in nanofilm with the surface charges. The phonon thermal conductivity of nanofilm can be obtained by considering surface charges. The simulation results demonstrate that surface charges can significantly change the phonon properties and thermal conductivity in a GaN nanofilm. Positive surface charges reduce the phonon energy and phonon group velocity but increase the density of states of phonons. The surface charges can change the size and temperature dependence of phonon thermal conductivity of GaN nanofilm. Based on these theoretical results, one can adjust the phonon properties and temperature/size dependent thermal conductivity in GaN nanofilm by changing the surface charges.