多约束纳米结构的声子热导率模型研究

纳米技术的快速发展使得对微纳尺度导热机理的深入研究变得至关重要. 理论和实验都表明, 在纳米尺度下声子热导率将表现出尺寸效应. 基于声子玻尔兹曼方程和修正声子平均自由程的方法得到了多约束纳米结构的声子热导率模型, 可以描述多个几何约束共同作用下热导率的尺寸效应. 不同几何约束对声子输运的限制作用可以分开计算, 总体影响则通过马西森定则进行耦合. 对于热流方向的约束, 采用扩散近似的方法求解声子玻尔兹曼方程; 对于侧面边界约束, 采用修正平均自由程的方法计算边界散射对热导率的影响. 得到的模型能够预测纳米薄膜(法向和面向)及有限长度方形纳米线的热导率随相应特征尺寸的变化. 与蒙特卡罗模拟及硅纳米结构热导率实验值的对比验证了模型的正确性.     

表面低配位原子对声子的散射机制

由于纳米结构具有极高的表体比,声子-表面散射机制对声子的热输运性质起到关键作用.提出了表面低配位原子对声子的散射机制,并且结合量子微扰理论与键序理论推导出该机制的散射率.由于散射率正比于材料的表体比,这种散射机制对声子输运的重要性随着纳米结构尺寸的减小而增大.散射率正比于声子频率的4次方,所以这种散射机制对高频声子的作用远远强于对低频声子的作用.基于声子玻尔兹曼输运方程,计算了硅纳米薄膜和硅纳米线的热导率,发现本文模型比传统的声子-边界散射模型更接近实验值.此发现不仅有助于理解声子-表面散射的物理机制,也有助于应用声子表面工程调控纳米结构的热输运性质.     

弹道扩散机制下热波传递的蒙特卡罗模拟

超短脉冲激光技术在精细加工和微纳米材料热物性测量方面的广泛应用,要求对超快速导热过程有更系统深入的了解。本文利用蒙特卡罗模拟方法研究了声子主导的超快导热过程,并和经典热波模型的结果进行了对比分析。经典热波方程预测了无色散的耗散波;兰贝特边界发射的蒙特卡罗模拟预测了色散的耗散波,而且不同的边界声子发射的模拟结果不同。利用声子玻尔兹曼方程分析了模拟中不同发射方式下热波的色散关系。热波传递过程中的能量均方位移时间关系表明中声子以弹道扩散形式传递。     

石墨烯纳米网中的声子干涉效应

石墨烯纳米网(GNM)是一种具有周期性纳米孔分布的单层石墨烯,在热电能量转换、热能存储、场效应晶体管等领域具有广阔的应用前景.本文采用非平衡分子动力学与晶格动力学的方法对GNM的热输运机理进行研究.结果表明:GNM的导热系数随纳米孔数量的增加而减小,部分原因归因于声子布拉格散射引起的带隙产生和声子群速度的降低;横向和纵向纳米孔的间距共同影响GNM热输运过程,当水平间距较小时,GNM的导热系数随纵向间距的增大单调减小,随横向间距的增大单调增大;随着水平间距的增大,在声子干涉和散射的共同作用下,导热系数产生明显的波动.这些结论可为GNM中的热输运调控提供理论参考.     

纳米SiO2材料声子热输运的格子玻尔兹曼法模拟

根据德拜物理模型,采用格子玻尔兹曼方法（LBM）对纳米二氧化硅薄膜内的声子热输运特性进行了模拟分析,得到了薄膜内的温度响应特性;在此基础上,分析了其法向有效导热系数。计算结果表明,当努森数大于0．01时,薄膜边界处出现温度跳跃,呈现出明显的微纳米尺度传热特性;当薄膜厚度小于20nm时,减小厚度可使其有效导热系数迅速降低...     

考虑界面散射的金属纳米线热导率修正

理论分析了声子和电子输运对Cu, Ag金属纳米线热导率的贡献. 采用镶嵌原子作用势模型描述纳米尺寸下金属原子间的相互作用, 应用平衡分子动力学方法和Green-Kubo函数模拟了金属纳米线的声子热导率; 采用玻尔兹曼输运理论和Wiedemann-Franz定律计算电子热导率; 并通过散射失配模型和Mayadas-Shatzkes模型引入晶界散射的影响. 在此基础上, 考察分析了纳米线尺度和温度的影响. 研究结果表明: Cu, Ag纳米线热导率的变化规律相似; 电子输运对金属纳米线的导热占主导地位, 而声子热导率的贡献也不容忽视; 晶界散射导致热导率减小, 尤其对电子热导率作用显著; 纳米线总热导率随着温度的升高而降低; 随着截面尺寸减小而减小, 但声子热导率所占份额有所增加. 关键词： 纳米线 热导率 表面散射 晶界散射     

声子水动力学和Ziman区瞬态导热MC模拟研究

热波现象揭示出热量传递过程的波动性,对该现象的研究有助于增进对瞬态导热机理的认识。本文基于Callaway双弛豫时间近似模型,利用散射概率的概念,发展了解决R散射与N散射耦合的声子蒙特卡洛(MC)模拟方法,对处于声子正规散射主导的声子水动力学区域的热波现象和声子Ziman区域的导热现象进行了研究。研究指出,热波的基础是声子传递过程中的动量守恒,并发现,定向的边界条件与Lambert边界条件相比较,可以更为集中地传递能量,而随着散射概率的增加,R散射的影响逐渐增强,声子导热由水动力学导热模式过渡到扩散导热模式。     

SiC电子输运特性的Monte Carlo数值模拟

利用系综MonteCarlo法研究了2H ,4H和6HSiC的电子输运特性.在模拟中考虑了对其输运过程有着重要影响的声学声子形变势散射、极化光学声子散射、谷间声子散射、电离杂质散射以及中性杂质散射.通过计算,获得了低场下这几种不同SiC多型电子迁移率同温度的关系,并以4H SiC为例,重点分析了中性杂质散射的影响.最后对高场下电子漂移速度的稳态和瞬态变化规律进行了研究.将模拟结果同已有的实验数据进行了比较,发现当阶跃电场强度为10×106V·cm-1时,4H Sic电子横向瞬态速度峰值接近33×107cm·s^-1,6H Sic接近30×107cm·s^-1.     

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.     

气动加热下高温陶瓷材料内的瞬态耦合换热

采用控制容积法结合蒙特卡罗法与谱带模型,数值模拟了气动加热下高温陶瓷内的辐射与导热瞬态耦合换热.分析了冷却边界条件、各向同性散射和表面特性对高温陶瓷内瞬态温度分布的影响.结果表明,高温下陶瓷内的辐射换热作用十分明显,陶瓷材料的表面特性对瞬态温度分布影响很大,各向同性散射也有明显影响.     

The effect of the electron-phonon coupling on the thermal conductivity of silicon nanowires

The thermal conductivity of free-standing silicon nanowires (SiNWs) with diameters from 1-3?nm has been studied by using the one-dimensional Boltzmann's transport equation. Our model explicitly accounts for the Umklapp scattering process and electron-phonon coupling effects in the calculation of the phonon scattering rates. The role of the electron-phonon coupling in the heat transport is relatively small for large silicon nanowires. It is found that the effect of the electron-phonon coupling on the thermal conduction is enhanced as the diameter of the silicon nanowires decreases. Electrons in the conduction band scatter low-energy phonons effectively where surface modes dominate, resulting in a smaller thermal conductivity. Neglecting the electron-phonon coupling leads to overestimation of the thermal transport for ultra-thin SiNWs. The detailed study of the phonon density of states from the surface atoms and central atoms shows a better understanding of the nontrivial size dependence of the heat transport in silicon nanowire.     

铂薄膜导热特性的分子动力学模拟

采用非平衡态分子动力学(NEMD)方法模拟分析了纳米铂(Pt)薄膜的导热性能与脉冲激光作用下的温度响应特性.结果表明,100～500 nm铂薄膜的法向导热系数比体材料值低很多,而且低于其面向导热系数;微米铂薄膜的温度响应时间在纳秒量级;在脉冲加热的初始阶段,有一快速非傅立叶热波沿铂薄膜的厚度方向传递.     

Influence of surface scattering on the thermal properties of spatially confined GaN nanofilm

Gallium nitride(GaN), the notable representative of third generation semiconductors, has been widely applied to optoelectronic and microelectronic devices due to its excellent physical and chemical properties. In this paper, we investigate the surface scattering effect on the thermal properties of GaN nanofilms. The contribution of surface scattering to phonon transport is involved in solving a Boltzmann transport equation(BTE). The confined phonon properties of GaN nanofilms are calculated based on the elastic model. The theoretical results show that the surface scattering effect can modify the cross-plane phonon thermal conductivity of GaN nanostructures completely, resulting in the significant change of size effect on the conductivity in GaN nanofilm. Compared with the quantum confinement effect, the surface scattering leads to the order-of-magnitude reduction of the cross-plane thermal conductivity in GaN nanofilm. This work could be helpful for controlling the thermal properties of Ga N nanostructures in nanoelectronic devices through surface engineering.     

The effect of phonon anisotropic scattering on the thermal conductivity of silicon thin films at 300K and 400K

Previous studies have shown that anisotropy in phonon transport exist because of the difference in phonon dispersion relation due to different lattice directions, as observed by a difference in in-plane and cross-plane thermal conductivities. Our current work intends to study the effect of anisotropy scattering on silicon thermal conductivity at 300 K and 400 K. We adopt the Henyey and Greenstein probability density function in our phonon Monte Carlo simulation to investigate the effect of highly forward and backward scattering events. The impact of applying the anisotropy scattering using this approach is discussed in detail. While the forward and backward scattering will increase and decrease thermal conductivity respectively, the extent of the effect is non-linear such that forward scattering has a more obvious effect on thermal conductivity than backward scattering.     

A unified Monte Carlo treatment of the transport of electromagnetic energy, electrons, and phonons in absorbing and scattering media

The scalar Boltzmann transport equation (BTE) is often applicable to radiative energy transfer, electron-beam propagation, as well as thermal conduction by electrons and phonons provided that the characteristic length of the system is much larger than the wavelength of energy carriers and that certain interference phenomena and the polarization nature of carriers are ignored. It is generally difficult to solve the BTE analytically unless a series of assumptions are introduced for the particle distribution function and scattering terms. Yet, the BTE can be solved using statistical approaches such as Monte Carlo (MC) methods without simplifying the underlying physics significantly. Derivations of the MC methods are relatively straightforward and their implementation can be achieved with little effort; they are also quite powerful in accounting for complicated physical situations and geometries. MC simulations in radiative transfer, electron-beam propagation, and thermal conduction by electrons and phonons have similar simulation procedures; however, there are important differences in implementing the algorithms and scattering properties between these simulations. The objective of this review article is to present these simulation procedures in detail and to show that it is possible to adapt an existing MC computer code, for instance, in radiative transfer, to account for physics in electron-beam transport or phonon (or electronic thermal) conduction by sorting out the differences and implementing the correct corresponding steps. Several simulation results are presented and some of the difficulties associated with different applications are explained.     

Effect of normal processes on thermal conductivity of germanium,silicon and diamond

The effect of normal scattering processes is considered to redistribute the phonon momentum in (a) the same phonon branch — KK-S model and (b) between different phonon branches — KK-H model. Simplified thermal conductivity relations are used to estimate the thermal conductivity of germanium, silicon and diamond with natural isotopes and highly enriched isotopes. It is observed that the consideration of the normal scattering processes involving different phonon branches gives better results for the temperature dependence of the thermal conductivity of germanium, silicon and diamond with natural and highly enriched isotopes. Also, the estimation of the lattice thermal conductivity of germanium and silicon for these models with the consideration of quadratic form of frequency dependences of phonon wave vector leads to the conclusion that the splitting of longitudinal and transverse phonon modes, as suggested by Holland, is not an essential requirement to explain the entire temperature dependence of lattice thermal conductivity whereas KK-H model gives a better estimation of the thermal conductivity without the splitting of the acoustic phonon modes due to the dispersive nature of the phonon dispersion curves.      

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.     

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.