Unveiling phonon frequency-dependent mechanism of heat transport across stacking fault in silicon carbide

Stacking faults(SFs)are often present in silicon carbide(SiC)and affect its thermal and heat-transport properties.However,it is unclear how SFs influence thermal transport.Using non-equilibrium molecular dynamics and lattice dynamics simulations,we studied phonon transport in SiC materials with an SF.Compared to perfect SiC materials,the SF can reduce thermal conductivity.This is caused by the additional interface thermal resistance(ITR)of SF,which is difficult to capture by the previous phenomenological models.By analyzing the spectral heat flux,we find that SF reduces the contribution of low-frequency(7.5 THz-12 THz)phonons to the heat flux,which can be attributed to SF reducing the phonon lifetime and group velocity,especially in the low-frequency range.The SF hinders phonon transport and results in an effective interface thermal resistance around the SF.Our results provide insight into the microscopic mechanism of the effect of defects on heat transport and have guiding significance for the regulation of the thermal conductivity of materials.

Near-field radiative heat transfer between nanoporous GaN films

Photon tunneling effects give rise to surface waves,amplifying radiative heat transfer in the near-field regime.Recent research has highlighted that the introduction of nanopores into materials creates additional pathways for heat transfer,leading to a substantial enhancement of near-field radiative heat transfer(NFRHT).Being a direct bandgap semiconductor,GaN has high thermal conductivity and stable resistance at high temperatures,and holds significant potential for applications in optoelectronic devices.Indeed,study of NFRHT between nanoporous GaN films is currently lacking,hence the physical mechanism for adding nanopores to GaN films remains to be discussed in the field of NFRHT.In this work,we delve into the NFRHT of GaN nanoporous films in terms of gap distance,GaN film thickness and the vacuum filling ratio.The results demonstrate a 27.2%increase in heat flux for a 10 nm gap when the nanoporous filling ratio is 0.5.Moreover,the spectral heat flux exhibits redshift with increase in the vacuum filling ratio.To be more precise,the peak of spectral heat flux moves fromω=1.31×10^(14)rad·s^(-1)toω=1.23×10^(14)rad·s^(-1)when the vacuum filling ratio changes from f=0.1 to f=0.5;this can be attributed to the excitation of surface phonon polaritons.The introduction of graphene into these configurations can highly enhance the NFRHT,and the spectral heat flux exhibits a blueshift with increase in the vacuum filling ratio,which can be explained by the excitation of surface plasmon polaritons.These findings offer theoretical insights that can guide the extensive utilization of porous structures in thermal control,management and thermal modulation.

Phonon relaxation and heat conduction in one-dimensional Fermi Pasta Ulam β lattices by molecular dynamics simulations

The phonon relaxation and heat conduction in one-dimensional Fermi Pasta-Ulam （FPU） β lattices are studied by using molecular dynamics simulations. The phonon relaxation rate, which dominates the length dependence of the FPU β lattice, is first calculated from the energy autoeorrelation function for different modes at various temperatures through equilibrium molecular dynamics simulations. We find that the relaxation rate as a function of wave number k is proportional to k^1.688, which leads to a N^0.41 divergence of the thermal conductivity in the framework of Green-Kubo relation. This is also in good agreement with the data obtained by non-equilibrium molecular dynamics simulations which estimate the length dependence exponent of the thermal conductivity as 0.415. Our results confirm the N^2/5 divergence in one-dimensional FPU β lattices. The effects of the heat flux on the thermal conductivity are also studied by imposing different temperature differences on the two ends of the lattices. We find that the thermal conductivity is insensitive to the heat flux under our simulation conditions. It implies that the linear response theory is applicable towards the heat conduction in one-dimensional FPU β lattices.

Dynamic response of a thermal transistor to time-varying signals

Thermal transistor,the thermal analog of an electronic transistor,is one of the most important thermal devices for microscopic-scale heat manipulating.It is a three-terminal device,and the heat current flowing through two terminals can be largely controlled by the temperature of the third one.Dynamic response plays an important role in the application of electric devices and also thermal devices,which represents the devices’ability to treat fast varying inputs.In this paper,we systematically study two typical dynamic responses of a thermal transistor,i.e.,the response to a step-function input(a switching process)and the response to a square-wave input.The role of the length L of the control segment is carefully studied.It is revealed that when L is increased,the performance of the thermal transistor worsens badly.Both the relaxation time for the former process and the cutoff frequency for the latter one follow the power-law dependence on L quite well,which agrees with our analytical expectation.However,the detailed power exponents deviate from the expected values noticeably.This implies the violation of the conventional assumptions that we adopt.

Transient Monte Carlo simulation of phonon transport in silicon nanofilms with the local heat source

Accurate prediction of junction temperature is crucial for the efficient thermal design of silicon nano-devices. In nano-scale semiconductor devices, significant ballistic effects occur due to the mean free path of phonons comparable to the heat source size and device scale. We employ a three-dimensional non-gray Monte Carlo simulation to investigate the transient heat conduction of silicon nanofilms with both single and multiple heat sources. The accuracy of the present method is first verified in the ballistic and diffusion limits. When a single local heat source is present, the width of the heat source has a significant impact on heat conduction in the domain. Notably, there is a substantial temperature jump at the boundary when the heat source width is 10 nm.With increasing heat source width, the boundary temperature jump weakens. Furthermore, we observe that the temperature excitation rate is independent of the heat source width, while the temperature influence range expands simultaneously with the increase in heat source width. Around 500 ps, the temperature and heat flux distribution in the domain stabilize. In the case of dual heat sources, the hot zone is broader than that of a single heat source, and the temperature of the hot spot decreases as the heat source spacing increases. However, the mean heat flux remains unaffected. Upon reaching a spacing of 200 nm between the heat sources, the peak temperature in the domain remains unchanged once a steady state is reached. These findings hold significant implications for the thermal design of silicon nano-devices with local heat sources.

飞秒脉冲激光冲击强化中等离子体压力时空演化规律

为研究飞秒脉冲激光冲击强化中等离子体压力时空演化规律,利用考虑电子态密度(DOS)效应的模型计算了电子热容和电声耦合系数随电子温度的演化规律,并与采用QEOS(quotidian equation of state)模型计算结果进行了对比;提出DOS飞秒脉冲激光冲击强化模型,计算得到电子温度、晶格温度、等离子体羽位置时间演化规律和等离子体压力时空演化规律,并与QEOS飞秒脉冲激光冲击强化模型结果进行了对比。结果表明:DOS飞秒脉冲激光冲击强化模型计算得到的等离子体羽位置随时间的演化规律与实验结果吻合程度更好;增加激光能量或功率密度、考虑电子DOS效应会增加电子、晶格温度和等离子体压力。

Structural,phonon,elastic,thermodynamic and electronic properties of Mg-X(X=La,Nd,Sm)intermetallics:The first principles study

We show the results of first-principles calculations of structural,phonon,elastic,thermal and electronic properties of the Mg-X inter-metallics in their respective ground state phase and meta-stable phases at equilibrium geometry and the studied pressure range.Phonon dispersion spectra for these compounds were investigated by using the linear response technique.The phonon spectra do not show any abnormality in their respective ground state phase.The respective ground states phases of the studied system remain stable within the studied pressure range.Electronic and thermodynamic properties were derived by analysis of the electronic structures and quasi-harmonic approximation.The mixed bonding character of the Mg-X intermetallics is revealed by Mg-X bonds,and it leads the metallic nature.Most of the contribution originated from X ions d like states at Fermi level compared to that of Mg ion in these intermetallics.In this work,we also predicted the melting temperature of these intermetallics and evaluated the Debye temperature by using elastic constants.

Cavity optomechanics： Manipulating photons and phonons towards the single-photon strong coupling

Cavity optomechanical systems provide powerful platforms to manipulate photons and phonons, open potential ap- plications for modern optical communications and precise measurements. With the refrigeration and ground-state cooling technologies, studies of cavity optomechanics are making significant progress towards the quantum regime including non- classical state preparation, quantum state tomography, quantum information processing, and future quantum internet. With further research, it is found that abundant physical phenomena and important applications in both classical and quan- tum regimes appeal as they have a strong optomechanical nonlinearity, which essentially depends on the single-photon optomechanical coupling strength. Thus, engineering the optomechanical interactions and improving the single-photon optomechanical coupling strength become very important subjects. In this article, we first review several mechanisms, theoretically proposed for enhancing optomechanical coupling. Then, we review the experimental progresses on enhancing optomechanical coupling by optimizing its structure and fabrication process. Finally, we review how to use novel structures and materials to enhance the optomechanical coupling strength. The manipulations of the photons and phonons at the level of strong optomechanical coupling are also summarized.

Near-field radiative heat transfer in hyperbolic materials

In the post-Moore era, as the energy consumption of micro-nano electronic devices rapidly increases, near-field radiative heat transfer(NFRHT) with super-Planckian phenomena has gradually shown great potential for applications in efficient and ultrafast thermal modulation and energy conversion. Recently, hyperbolic materials, an important class of anisotropic materials with hyperbolic isofrequency contours, have been intensively investigated. As an exotic optical platform, hyperbolic materials bring tremendous new opportunities for NFRHT from theoretical advances to experimental designs. To date, there have been considerable achievements in NFRHT for hyperbolic materials, which range from the establishment of different unprecedented heat transport phenomena to various potential applications. This review concisely introduces the basic physics of NFRHT for hyperbolic materials, lays out the theoretical methods to address NFRHT for hyperbolic materials, and highlights unique behaviors as realized in different hyperbolic materials and the resulting applications. Finally, key challenges and opportunities of the NFRHT for hyperbolic materials in terms of fundamental physics, experimental validations, and potential applications are outlined and discussed.

Thermal Properties and Phonon Dispersion of Bi₂Te₃and CsBi₄Te₆from First-Principles Calculations

The narrow-gap semiconductor CsBi4Te6 is a promising material for low temperature thermoelectric applications. Its thermoelectric property is significantly better than the well-explored, high-performance thermoelectric material Bi2Te3 and related alloys. In this work, the thermal expansion and the heat capacity at constant pressure of CsBi4Te6 are determined within the quasiharmonic approximation within the density functional theory. Comparisons are made with available experimental data, as well as with calculated and measured data for Bi2Te3. The phonon band structures and the partial density of states are also investigated, and we find that both CsBi4Te6 and Bi2Te3 exhibit localized phonon states at low frequencies. At high temperatures, the decrease of the volume expansion with temperature indicates the potential of a good thermal conductivity in this temperature region.

Heat Generation by Electric Current in Normal-Metal-Molecular Quantum Dot-Superconductor System

We investigate the heat generation induced by electrical current in a normal-metal-molecular quantumdot-superconductor （NDS） system.By using nonequilibrium Green’s function method,the heat generation Q is derivedand studied in detail.The superconducting lead influences the heat generation significantly.△n obvious step appearsin Q — eV characteristics and the location of this step is related with the phonon frequency ω0.The heat generationsexhibit very different behaviour in the condition eV < △ and eV > △ due to different tunneling mechanism.From thestudy of Q — eVg curves,there is an extra peak as eV > △.The difference in this two cases is also shown in Q —ω0curve,an extra peak emerges as eV > △.

Unifying quantum heat transfer and superradiant signature in a nonequilibrium collective-qubit system:A polaron-transformed Redfield approach

We investigate full counting statistics of quantum heat transfer in a collective-qubit system constructed by multiqubits interacting with two thermal baths. The nonequilibrium polaron-transformed Redfield approach embedded with an auxiliary counting field is applied to obtain the steady state heat current and fluctuations, which enables us to study the impact of the qubit–bath interaction in a wide regime. The heat current, current noise, and skewness are all found to clearly unify the limiting results in the weak and strong couplings. Moreover, the superradiant heat transfer is clarified as a system-size-dependent effect, and large number of qubits dramatically suppress the nonequilibrium superradiant signature.

Anomalous low-temperature heat capacity in antiperovskite compounds

The low-temperature heat capacities are studied for antiperovskite compounds AX M_3（A = Al, Ga, Cu, Ag, Sn, X = C,N, M = Mn, Fe, Co）. A large peak in（C- γ T）/T^3 versus T is observed for each of a total of 18 compounds investigated,indicating an existence of low-energy phonon mode unexpected by Debye T^3 law. Such a peak is insensitive to the external magnetic field up to 80 k Oe（1 Oe = 79.5775 A·m-1）. For compounds with smaller lattice constant, the peak shifts towards higher temperatures with a reduction of peak height. This abnormal peak in（C- γ T）/T^3 versus T of antiperovskite compound may result from the strongly dispersive acoustic branch due to the heavier A atoms and the optical-like mode from the dynamic rotation of X M_6 octahedron. Such a low-energy phonon mode may not contribute negatively to the normal thermal expansion in AX M_3 compounds, while it is usually concomitant with negative thermal expansion in open-structure material（e.g., ZrW_2O_8, Sc F_3）.

单层XSe_(2)(X=Zr/Hf)的热电输运特性研究

基于第一性原理的密度泛函理论(DFT)结合Boltzmann输运方程(BTE)和形变势理论(DP)系统地研究了单层ZrSe_(2)和HfSe_(2)的热电输运特性,分析了二者声子的谐性效应和非谐性效应对其晶格热导率的影响机理,并计算了不同温度下二者的塞贝克系数、功率因数、电导率等热电参数。研究结果表明:在300 K时,单层ZrSe_(2)和HfSe_(2)的晶格热导率分别为3.23和4.50 W/(m·K),且随温升降低;各声子支中横向声学支(TA)对热导率的贡献起主要作用。300 K时n型单层ZrSe_(2)和HfSe_(2)的最高ZT分别为1.50和1.95(高于p型),其中单层HfSe_(2)表现更佳,因此n型单层HfSe_(2)是一种良好的热电材料。该研究结果可为基于单层ZrSe_(2)和HfSe_(2)的热电设计和应用提供理论指导及借鉴。

碳化硅陶瓷导热性能的研究进展

SiC陶瓷具有优异的力学性能、热学性能、抗热震性能、抗化学侵蚀性能和抗氧化性能,是热交换器设备的常用基体材料。由于原料、成型工艺、烧成工艺和烧结助剂等因素制约,SiC陶瓷含有较多气孔、晶界、杂质和缺陷,导致其常温热导率(≤270 W·m^(-1)·K^(-1))低于碳化硅单晶材料(6H-SiC,490 W·m^(-1)·K^(-1)),且不同制备工艺下热导率存在较大差异。本文主要分析了温度、气孔、晶体结构和第二相对SiC陶瓷导热性能的影响,归纳了热压烧结法、放电等离子烧结法、无压烧结法、重结晶烧结法和反应烧结法制备高导热SiC陶瓷的特点,对优化烧结助剂种类及含量、高温热处理和添加高导热第二相等改善SiC陶瓷导热性能的主要措施进行阐述,并展望了未来高导热SiC陶瓷的研究方向,为未来制备低成本、高导热SiC质热交换器提供理论参考。

AlN晶体声子谱及其热学性能的第一原理计算

针对AlN晶体的声子谱和热学性能,采用密度泛函理论、第一性原理以及ABINIT软件进行了理论计算,得到了AlN晶体的声子谱以及内能、质量定容热容、熵和自由能与温度的关系曲线,并对曲线进行了理论分析.计算结果表明:AlN晶体的声子谱有12条曲线,其中3支为声学波,9支为光学波,并且形成了一光学带隙.AlN晶体的内能随着温度的增加而增加;质量定容热容起初随着温度的增加而较快地增加,后来逐渐达到稳定值;熵随着温度的增加也在增加,并且关系曲线有一定的弯曲;自由能随着温度的增加在不断地减小.以上计算结果与物理规律具有一致性.

硅薄膜导热系数微尺度效应的临界尺寸

基于灰介质假设及拟合的色散关系，采用蒙特卡洛方法对微纳米硅薄膜内的声子热输运特性进行了模拟．将3μm厚的硅薄膜导热系数的计算结果与文献结果进行了对比，二者吻合较好．分析了厚度对薄膜内温度场及导热系数的影响．结果表明，当厚度小于某一尺度时，薄膜导热系数会随着厚度的减小而降低，呈现尺度效应；薄膜内温度场也不再是线性分布，而是在边界处呈现阶跃特性，且随着厚度减小，温度阶跃增大．基于该方法求得了100～400K温度区间内，硅薄膜法向导热系数出现明显尺度效应的临界尺寸．计算发现，随着温度的升高，临界尺寸变化范围很大，平均温度为100K时，临界尺寸约为50μm，平均温度为400K时，临界尺寸约为2．5μm，前后相差了一个数量级．

多壁碳纳米管热物性参数的理论计算

本文计算了多壁碳纳米管的声子色散关系,分析了多壁碳纳米管的声子振动模式和热物理性质.结果表明:多壁碳纳米管的层间相互作用使得声子频率升高,因而使得比热容和热导率降低.在极低温区层间相互作用对热物性参数的影响明显.对于(5,5)@(10,10)管,不考虑层间相互作用时热导率的计算值在10 K处可相差60%.随着层数的增加,多壁管热导率值降低,并且趋向定值。

fcc过渡族金属晶格动力学的改进分析型EAM模型计算

应用本研究组发展的改进分析型EAM多体势 ,由准谐和近似计算方法具体计算了 8种fcc过渡族金属 (Ag ,Au ,Cu ,Ir ,Ni,Pd ,Pt,Rh)和Al的 [10 0 ],[110 ]和 [111]3个方向的声子谱和晶格摩尔热容 ,并将计算结果与实验结果进行了比较。结果表明 :声子谱在低频率处与实验结果符合得很好 ,在高频率处有偏差 ;计算的晶格摩尔热容与实验结果符合良好。所采用的EAM多体势能较好的反映fcc金属原子间的相互作用。

Ca_2YO(BO_3)_3晶体的热物理性质研究

测量了新型非线性激光晶体Ｃａ２ＹＯ（ＢＯ３）３（ＹＣＯＢ）的比热及其沿ａ、ｂ、ｃ三个方向的热膨胀系数、热扩散系数、导热系数、声子平均自由程和等效声速等热物理性质；讨论了属于单斜晶系的ＹＣＯＢ晶体的热物性的各向异性行为；实验结果表明ＹＣＯＢ晶体具有较大的比热和导热系数，其热膨胀系数各向异性相对较小，具有良好的热物理和力学性能．