Thermal transport in CuCl2 intercalated pitch-derived carbon fibers

The effect of intercalation with CuCl₂ on the temperature variation of the thermal conductivity, thermopower and electrical resistivity of pitch-derived carbon fibers in the temperature range 2<T<300 K is studied. At high temperature, the lattice thermal conductivity is smaller than that of the pristine fibers while at low temperature an enhancement of both the lattice and the electronic thermal conductivities is observed. The thermopower is positive and exhibits a temperature dependence very similar to that generally reported in acceptor-type graphite intercalation compounds.     

Thermoelectric properties of a dilute graphite donor intercalation compound

Data on the in-plane thermal conductivity and thermoelectric power of a stage-5 potassium donor graphite intercalation compound are reported in the temperature range 3 < T < 300 K. In the lowest temperature range the electronic contribution dominates the thermal conductivity, while at higher temperature there is a dominant lattice contribution, which is much smaller than pristine graphite. The thermopower is negative in the whole temperature range.     

Doping effects on the thermoelectric properties of Cu-intercalated Bi2Te2.7Se0.3

We herein report an enhancement of the thermoelectric performance of spark plasma sintered polycrystalline n-type Bi₂Te_2.7Se_0.3 by the intercalation of Cu and the doping of Al on Bi-sites. Through the intercalation of a small amount of Cu (0.008), the reproducibility could be significantly improved, with ZT was enhanced from 0.64 to 0.73 at 300 K due to the reduced lattice thermal conductivity benefiting from intensified point-defect phonon scattering. We also found that Al is an effective doping element for power factor enhancement and for reducing the lattice thermal conductivity of Cu-intercalated Bi₂Te_2.7Se_0.3. With these synergetic effects, an enhanced ZT values of 0.78 at 300 K and 0.81 at 360 K were obtained in 1 at% Al-doped Cu_0.008Bi₂Te_2.7Se_0.3 (Cu_0.008Bi_1.98Al_0.02Te_2.7Se_0.3).     

C-axis thermoelectric transport in low stage SbCl5 graphite intercalation compounds

c-axis thermal conductivity, electrical resistivity and thermopower measurements performed on stages-2, 3 and 4 SbCl₅-graphite intercalation compounds in the temperature range 3 < T < 300 K are reported. Contrary to the electrical resistivity and thermopower data, the temperature variation of the thermal conductivity is qualitatively different from that previously observed on other intercalation compounds.     

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     

尿素夹层二硫化钛化合物的合成及其热、电输运性质研究(英文)

我们成功的制备出了含不同成分尿素的夹层化合物(NH2CONH2)xTiS2,并研究了它们在低温(5～310K)下的热、电输运性质.夹层后晶格常数、热、电输运行为的变化也证实了尿素分子成功的夹层到TiS2的范德华尔斯层间.研究结果表明:尿素分子的夹层成功的降低了材料的热导率,特别是在浓度为12.5mmol/L尿素的苯溶液中合成的样品的热导率大约1.5Wm-1 K-1(仅为纯TiS2的50%),而且尿素分子的夹层使得材料在低温下的导电行为从金属性转变为半导体性.     

Peripheral phonons and phonon conductivity of a metal at low temperatures

The role of the peripheral and non-peripheral phonons in the estimation of the lattice thermal conductivity of a metal has been studied at low temperatures by calculating their separate contributions towards the total lattice thermal conductivity. The study is made in the temperature range 0.4–2.5 K with the help of the Ziman expression for the scattering of phonons by the charge carriers and the Callaway expression of the phonon conductivity, and Sb is taken as an example. The separate percentage contributions due to peripheral and non-peripheral phonons have also been studied and it is found that the percentage contribution due to peripheral phonons increases with increasing temperature while the percentage contribution due to non-peripheral phonons decreases with increasing temperature. The percentage contributions of the lattice thermal resistivities due to electrons and holes towards the total lattice thermal resistivity of Sb have also been reported in the present note.     

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 of La0.67(CaxSr1−x)0.33MnO3 (x=0, 0.5, 1) and La0.6Y0.07Ca0.33MnO3 pellets between 10 and 300 K

Thermal conductivity (λ) of nanocrystalline La_0.67(Ca_xSr_1−x)_0.33MnO₃ (x=0, 0.5, 1) and La_0.6Y_0.07Ca_0.33MnO₃ pellets prepared by a novel ‘pyrophoric’ method have been studied between the temperature range 10 and 300 K. Our data show that the magnitude of thermal conductivity is strongly influenced by the ion substitutions at La-site. The analysis of the thermal conductivity data indicates that the thermal transport is governed largely by phonons scattering in these systems and the electronic contribution is as small as 0.2-1% of total thermal conductivity (λ_total). At low temperatures (<90 K) 2D like lattice defects contribute to the phonon scattering dominantly and its strength increases with increasing Sr content and also with partial substitution of La by Y. Depending upon the composition of the samples, the magnon thermal conductivity contributes 2-15% of λ_total close to T_C. In the paramagnetic regime the unusual increase in λ_total keeps signature of large dynamic lattice distortion.     

Thermal conductivity in superionic conductors

The contribution of mobile ions to the thermal conductivity in superionic conductors is investigated by making use of the lattice gas model with a hopping term. The thermal conductivity is obtained as a function of an ion concentration and a repulsive interaction energy between the nearest neighbors. It is shown that the contribution of mobile ions to the thermal conductivity is of an Arrhenius type in the usual temperature region in which measurements are conducted.     

固体氩的晶格热导率的非简谐晶格动力学计算

用一种非简谐晶格动力学方法, 使用相互作用势作为惟一的输入参数, 准确地计算了固体氩的各个声子的频率和弛豫时间. 并将这些结果进一步和玻尔兹曼输运方程相结合, 预测了固体氩从10 K 到80 K 区间的热导率, 并得到了与实验值非常符合的结果. 分析了运用非简谐晶格动力学方法进行数值计算过程中的各个相关的计算参数, 包括布里渊区中倒格子矢量的选取, δ 函数的展宽的选择等对热导率和声子弛豫时间预测结果的影响. 通过对各个声子模式对热导率贡献的分析, 发现随着温度升高, 高频声子对于热导率的贡献率也逐渐变大, 结果和理论预测完全一致. 关键词： 热导率 固体氩 非简谐晶格动力学 声子     

Effect of Ga alloying on thermoelectric properties of InSb

As a potential thermoelectric (TE) material, the high lattice thermal conductivity and relatively low weighted mobility severely limit TE property optimization of InSb binary compound. In this paper, we substituted In of InSb with Ga and systematically investigated the effect of Ga alloying on the Seebeck coefficient, electrical conductivity and lattice thermal conductivity of InSb between 300 K and 770 K. We found that Ga alloying simultaneously reduced the lattice thermal conductivity and optimized the weighted mobility of InSb. The lattice thermal conductivity has been analyzed using Abeles model to gain more insight on the roles of Ga in In_1-xGa_xSb(x = 0, 0.1, 0.15, 0.2) solid solution. The synergetic effect of Ga alloying on the electron and phonon transport leads to a marked enhancement in TE potential of InSb. The dimensionless figures of merit of InSb and In_0.8Ga_0.2Sb reach, respectively, 0.54 and 0.52 at 770 K.     

Charge transport mechanism of vanadium pentoxide xerogel-polyaniline nanocomposite

The nanocomposites of conducting polyaniline are prepared by intercalating into the layers of vanadium pentoxide (V₂O₅) xerogel. The intercalation is confirmed by the observation of lattice expansion of V₂O₅ xerogel. Dc conductivity of the gel follows Arrhenius type temperature dependence while the nanocomposites exhibit three dimensional variable range hopping. The ac conductivity and dielectric properties are extensively studied at low temperature up to the frequency of 10 MHz. Two semicircles in Cole-Cole plot of impedance are found for the nanocomposites. The ac conductivity spectra reveal three frequency regions. The frequency exponent in the lower frequency region is nearer to 2. The dielectric response exhibit broad spectra which are analyzed by Cole-Cole distribution function. The peak frequency of dielectric spectra appears at the first cross over frequency of conductivity spectra.     

β型锑烯热电输运性质的第一性原理研究

利用第一性原理与半经典玻尔兹曼方程，计算并分析β型锑烯的声子色散、声子群速度、声子弛豫时间、晶格热导率及不同温度下的塞贝克系数、电导率和电子热导率随化学势的变化；结果表明：β型锑烯由于非平面六角结构，三支声学声子在Γ点附近均呈线性变化；声学声子对整个晶格热导率的贡献高达96.68%，而光学声子仅仅占到3.32%；由于较大的声光带隙（a-o gap）导致LA支在声子群速度和弛豫时间中占据主导地位，从而增大了LA支声子对整个热导的贡献；热电优值随温度的升高而增大，在费米面附近其绝对值最大可达0.275.     

Towards intrinsic phonon transport in single‐layer MoS2

The intrinsic lattice thermal conductivity of MoS₂ is an important aspect in the design of MoS₂‐based nanoelectronic devices. We investigate the lattice dynamics properties of MoS₂ by first‐principle calculations. The intrinsic thermal conductivity of single‐layer MoS₂ is calculated using the Boltzmann transport equation for phonons. The obtained thermal conductivity agrees well with the measurements. The contributions of acoustic and optical phonons to the lattice thermal conductivity are evaluated. The size dependence of thermal conductivity is investigated as well.

     

A study of electronic structure and lattice dynamics of CoSb3 skutterudite

The novel filled skutterudite materials have attracted much interest in recent years and experimental studies have revealed that electrical properties (electrical conductivity and Seebeck coefficient) in these materials are dominated by their electronic structure while the effective suppression of thermal conductivity is mainly determined by their lattice dynamics. To clarify the relationship between microstructure and properties in further, we report a systematic study of electronic structures and lattice dynamics of CoSb₃ in this paper using linearized augmented plane waves based on the density functional theory of first principles. By calculating band structure and partial density of states (PDOS), effects of electronic structures of CoSb₃ on electrical properties were investigated. Based on the calculated results of phonon dispersions and phonon density of states of CoSb₃, lattice dynamics of CoSb₃ (heat capacity, Debye temperature, mean free path and lattice thermal conductivity) are discussed in detail. The calculated results are excellently consistent with other work and experimental data.     

Anomalous layer thickness dependent thermal conductivity of Td-WTe2 through first-principles calculation

The thickness dependent in-plane thermal conductivity of layered Tungsten ditelluride (WTe₂) is investigated by first-principles calculation. With the layer number increasing from one to infinite, the thermal conductivity displays a decrease to increase trend. The underlying mechanism is attributed to the change of the phonon dispersion relations. As the layer number increases, optical phonon branches shift downward, which provide more channels for the Umklapp scattering, and result in the decrease of the thermal conductivity. Furthering increasing the layer number makes those low-frequency optical phonon branches having high group velocity and leads to the increase of the lattice thermal conductivity.     

Thermal conductivity of opal filled with a LiIO<Subscript>3</Subscript> ionic conductor

The temperature dependences of the thermal conductivity of a synthetic opal and opal-based nano-composites prepared by introducing a LiIO₃ superionic conductor into pores of the opal matrix from an aqueous solution or melt are measured by the hot-wire technique in the temperature range 290–420 K. It is demonstrated that the thermal conductivity of pure opal increases with an increase in the diameter of the SiO₂ spheres forming a face-centered cubic lattice of an opal and is determined by the total thermal resistance of interfaces between the spheres. Filling of opal pores with the ionic conductor leads to an increase in the thermal conductivity. The behavior of the thermal conductivity and its magnitude in opal-based nanocomposites depend to a large extent on the method of filling the matrix pores.     

Contribution to the lattice thermal conductivity due to the correction term in the frame of the generalized callaway integral: Application to Ge

The contribution to the lattice thermal conductivity due to the correction term (due to the three phonon normal processes) has been studied at very low temperatures in the frame of the generalized Callaway integral by deriving analytical expressions for it. The contribution of the correction term towards total phonon conductivity of Ge has been calculated in the temperature range 1–5 K and negligible contribution is found due to it.