A method to calculate the thermal conductivity of HMX under high pressure

A method based on Debye theory is developed to calculate the thermal conductivity of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). The phonon–phonon interaction model is built up for solid HMX. The phonon lifetime formula is derived by the phonon–phonon scattering mechanism, and the thermal conductivity tensor is derived by the phonon dispersion model. The thermal conductivities of α/β/δ-HMX are calculated in the temperature range 0–700?K and pressure range of 0–10?GPa. The phonon softening process of HMX is investigated. We have proven that the Debye frequency and thermal conductivity tend to 0 at the phonon softening point. A physical picture of the phonon–phonon interaction, phonon lifetime and phonon softening is built up.     

金刚石氮-空位色心的原子自旋声子耦合机理

金刚石氮-空位色心结构因在量子精密测量领域的高灵敏度优势而备受关注.本文引入耦合声子场对氮-空位色心原子自旋进行共振调控,以提高氮-空位色心的自旋跃迁效率.首先,基于波函数和晶格的点阵位移矢量关系,分析了声子与晶格能量交互作用,研究了基于声子共振调控的氮-空位色心的自旋跃迁机理,建立了基于应变诱导的能量转移声子-自旋交互耦合激发模型.其次,基于氮-空位色心晶格振动理论,引入满足布洛赫定理的系数矩阵,建立了不同轴向氮-空位色心第一布里渊区特征区域的声子谱模型.同时,基于德拜模型,考虑热膨胀效应,解析该声子共振系统的声子热平衡性质,并对其比热模型进行研究.最后,基于分子动力学仿真软件CASTEP和密度泛函理论进行第一性原理研究,构建了声子模式下不同轴向氮-空位色心的结构优化模型,并分析了其结构特性、声子特性和热力学特性.研究结果表明,系统声子模式的演化依赖于氮-空位的占位,声子模式强化伴随着热力学熵的降低.含氮-空位色心金刚石的共价键较纯净无缺陷金刚石更弱,热力学性质更不稳定.含氮-空位色心金刚石的声子主共振频段处于THz量级,次共振频率约为[800,1200]MHz.根据次共振频段设计叉指宽度为1.5μm的声表面波共振机构,其中心频率约为930 MHz.在该声子共振调控参数条件下,声子共振调控方法可有效增大氮-空位色心的自旋跃迁概率,实现氮-空位色心原子自旋操控效率的提高.     

声子散射下碳纳米管场效应管建模方法研究

声子散射对碳纳米管场效应管(carbon nanotube field effect transistor, CNTFET)的特性有着不可忽略的影响. 传统研究方法基于弹道输运模型来分析发生声子散射时各参数对器件特性的影响, 进而建立CNTFET声子散射模型.为了降低模型复杂度, 提高仿真计算的速度, 本文深入研究了CNTFET的声子散射影响, 对手性、温度和能量三个参数的变化进行了仿真, 分析了参数对器件特性的影响. 采用线性近似拟合的方式建立了一种新的CNTFET声子散射模型.通过分析散射下电流的变化, 验证了该模型的正确性和有效性.与半经典散射模型相比, 该模型由于不需要进行积分计算, 计算过程较为简单, 降低了运算量. 关键词： 碳纳米管场效应管 声子散射模型 线性近似拟合     

Electron-interface-optical-phonon interaction in rectangular quantum wire and quantum dot

Under the dielectric continuum model and separation of variables, the interface optical (IO) phonon modes and electron-optical-phonon interaction in rectangular quantum wire and quantum dot embedded in a nonpolar matrix are studied. We found that there exist various types of IO phonon modes in rectangular nanostructures. The IO phonon modes in rectangular quantum wire include IO-propagating (IO-PR) and IO-IO hybrid phonon modes, while the IO phonon modes in rectangular quantum dot contain IO-IO-PR and IO-PR-PR hybrid phonon modes. The results of numerical calculation show that these hybrid phonon modes contain corner optical (CO) phonon modes and edge optical (EO) phonon modes. The potential applications of these results are also discussed.     

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.     

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.      

Phonon States and Dispersive Spectra of Polar Optical Phonons in Quasi-One-Dimensional Nanowires of Wurtzite ZnO and Zinc-Blend MgO Semiconductors

Within the framework of the macroscopic dielectric continuum model and Loudon's uniaxial crystal model, the phonon modes of a wurtzite/zinc-blende one-dimensional (1D) cylindrical nanowire (NW) are derived and studied. The analytical phonon states of phonon modes are given. It is found that there exist two types of polar phonon modes, i.e. interface optical (IO) phonon modes and the quasi-confined (QC) phonon modes existing in 1D wurtzite/zinc-blende NWs. Via the standard procedure of field quantization, the Fröhlich electron-phonon interaction Hamiltonians are obtained. Numerical calculations of dispersive behavior of these phonon modes on a wurtzite/zinc-blende ZnO/MgO NW are performed. The frequency ranges of the IO and QC phonon modes of the ZnO/MgO NWs are analyzed and discussed. It is found that the IO modes only exist in one frequency range, while QC modes may appear in three frequency ranges. The dispersive properties of the IO and QC modes on the free wave-number k_z and the azimuthal quantum number m arediscussed. The analytical Hamiltonians of electron-phonon interaction obtained here are quite useful for further investigating phonon influence on optoelectronics properties of wurtzite/zinc-blende 1D NW structures.     

On the effect of phonon decay on electronic transitions in ionic crystal semiconductors

Generally electronic processes in semiconductors are accompanied by phonon excitations. These excitations themselves influence electronic transitions. On the other hand excited phonons decay by interaction with other impurities in the crystal, which act as a heat-bath. The resulting competition between phonon exciting electronic processes and phonon decay is described by Pauli's master equation. By expansion of its solutions into phonon decay solutions the problem can be separated into different decay equations for phonons and electrons as proposed by Stumpf. Assuming linear phonon-heat-bath coupling the phonon decay equation can be solved exactly by a generating function technique. The appropriate phonon decay frequencies are calculated for a simple heat-bath model.     

Optical vibration modes and electron－phonon interaction in ternary mixed crystals of polar semiconductors

Optical vibrations of the lattice and the electron－phonon interaction in polar ternary mixed crystals are studied in the framework of the continuum model of Born and Huang and the random-element-isodisplacement model. A normal-coordinate system to describe the optical vibration in ternary mixed crystals is correctly adopted to derive a new Fr?hlich-like Hamiltonian for the electron－phonon interaction including the unit-cell volume variation influence. The numerical results for the phonon modes, the electron－phonon coupling constants and the polaronic energies for several typical materials are obtained. It is verified that the nonlinearity of the electron－phonon coupling effects with the composition is essential and the unit-cell volume effects cannot be neglected for most ternary mixed crystals.     

Lattice vibrational properties of TmTe

We have investigated the lattice dynamical properties of a TmTe compound by using a breathing shell model suitable for this compound. The calculated phonon dispersion curves (PDC) reveal that this compound does not show any anomaly in their phonon properties. Our results on PDC, phonon density of states and lattice specific heat reveal that the phonon properties of this compound are like the other rare earth chalcogenides, particularly Eu-chalcogenides. We emphasize the need of measurements of the complete PDC of TmTe to support the present results on the calculated phonon properties.     

Phonon dispersion in aluminium arsenide and antimonide

The phonon dispersion curves for aluminium arsenide and antimonide have been investigated by using a deformation bond approximation model. The results obtained from this model are compared with the experimental values wherever it is available. Since there is no complete experimental phonon dispersion curves for AlAs, we could not compare our calculated results, but the results of AlSb have been compared with the inelastic neutron scattering measurements at 15 K. However, we compare the phonon frequencies of AlAs and AlSb at critical points of the Brillouin zone obtained by our calculations and Raman spectroscopy measurements. This model predicts the phonon modes satisfactorily in all the symmetry directions of the Brillouin zone (BZ). The spectrum has similar features as observed in other III–V compound semiconductors.     

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.     

有限温度下二维Heisenberg铁磁系统的声子衰减

在二维正方Heisenberg铁磁系统的基础上建立了磁振子-声子相互作用模型. 利用松原格林函数理论研究了系统的声子衰减，计算了布里渊区的主要对称点线上的声子衰减曲线. 发现在第一布里渊区，在Δ线上，横向声频支声子无衰减，在Z线上，纵向声频支声子无衰减；横向声频支声子衰减比纵向声频支声子衰减至少大一个数量级，并讨论了各项参数的变化对横向声频支声子衰减与纵向声频支声子衰减的影响. 根据声子衰减与声子寿命的关系，声子衰减与声子态密度的关系，可以讨论横向声频支声子与纵向声频支声子的寿命与态密度. 关键词： 磁振子-声子相互作用 横向声频支声子衰减 纵向声频支声子衰减 声子寿命     

Electron–phonon interaction in fan-shaped quantum dot and quantum wire

The optical phonon modes and electron–optical-phonon interaction in fan-shaped quantum dot and quantum wire are studied with the dielectric continuum (DC) model and separation of variables. The explicit expressions for the longitudinal optical (LO) and interface optical (IO) phonon eigenmodes are deduced. It is found that there exist two types of IO phonon modes: top interface optical (TIO) phonon mode and arc interface optical (AIO) phonon mode, in a fan-shaped quantum dot. After having quantized the eigenmodes, we derive the Hamiltonian operators describing the LO and IO phonon modes as well as the corresponding Fröhlich electron–phonon interaction. The potential applications of these results are also discussed.     

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.     

Isotope effect and bond-stretching phonon anomaly in high-Tc cuprates

We analyse a model where the anomalies of the bond-stretching LO phonon mode are caused by the coupling to electron dynamic response in the form of a damped oscillator and explore the possibility to reconstruct the spectrum of the latter from the phonon measurements. Preliminary estimates point to its location in the mid infrared region and we show how the required additional information can be extracted from the oxygen isotope effect on the phonon spectrum. The model predicts a significant measurable deviation from the “standard value” of the isotope effect even if the phonon frequency is far below the electron excitation spectrum, provided the latter is strongly incoherent. In this regime, which corresponds to the “mid infrared scenario”, the phonon linewidth becomes a sensitive and informative probe of the isotope effect.     

纤锌矿氮化物量子阱中光学声子模的三元混晶效应

本文先比较了几种常用方法(修正的无规元素等位移模型、虚晶近似和简化相干势近似等)对纤锌矿三元混晶体声子频率的拟合结果,再选用与实验数据接近的拟合方法,结合介电连续和单轴晶体模型导出含纤锌矿三元混晶In_xGa_1－xN和Al_xGa_1－xN单量子阱各类光学声子模的色散关系,进一步分析了声子模随组分的变化. 结果表明,修正的无规元素等位移模型对单模性纤锌矿     

A model for calculating surface directivity effects in phonon imaging

A simple parameter-free model is introduced for predicting surface directivity effects in phonon imaging. The model is applicable to situations in which the metal overlayers used for phonon generation and detection are of low acoustic impedance or weakly bonded to the crystal substrate. Our phonon intensity diagrams display well-defined structures which are due to pseudosurface waves in the quasi-free crystal surface.     

Pressure effect on the electron mobility in AlAs/GaAs quantum wells

By taking the influence of optical phonon modes into account, this paper adopts the dielectric continuum phonon model and force balance equation to investigate the electronic mobility parallel to the interfaces for AlAs/GaAs semiconductor quantum wells (QWs) under hydrostatic pressure. The scattering from confined phonon modes, interface phonon modes and half-space phonon modes are analysed and the dominant scattering mechanisms in wide and narrow QWs are presented. The temperature dependence of the electronic mobility is also studied in the temperature range of optical phonon scattering being available. It is shown that the electronic mobility reduces obviously as pressure increases from 0 to 4GPa, the confined longitudinal optical (LO) phonon modes play an important role in wide QWs, whereas the interface optical phonon modes are dominant in narrow QWs, the half-space LO phonon modes hardly influence the electronic mobility expect for very narrow QWs.