Transport coefficients and defect structure of Sb2−xAgxTe3 single crystals

Incorporation of Ag in the crystal lattice of Sb₂Te₃ creates structural defects that have a strong influence on the transport properties. Single crystals of Sb_2−xAg_xTe₃ (x=0.0; 0.014; 0.018 and 0.022) were characterized by measurements of the temperature dependence of the electrical resistivity, Hall coefficient, Seebeck coefficient and thermal conductivity in the temperature range of 5-300 K. With an increasing content of Ag the electrical resistance, the Hall coefficient and the Seebeck coefficient all decrease. This implies that the incorporation of Ag atoms in the Sb₂Te₃ crystal structure results in an increasing concentration of holes. However, the doping efficiency of Ag appears to be only about 50% of the expected value. We explain this discrepancy by a model based on the interaction of Ag impurity with the native defects in the Sb_2−xAg_xTe₃ crystal lattice. Defects have a particularly strong influence on the thermal conductivity. We analyze the temperature dependence of the lattice thermal conductivity in the context of the Debye model. Of the various phonon scattering contributions, the dominant influence of Ag incorporation in the crystal lattice of Sb₂Te₃ is revealed to be point-defect scattering where both the mass defect and elastic strain play a pivotal role.     

Anomalous phonon thermal resistivity in superconducting Ti55Nb45 alloys

The thermal conductivity of cold-worked and heat-treated Ti₅₅Nb₄₅ alloys has been measured in the temperature range between 0.6 and 1.5 K. Anomalously strong scattering of phonons for every sample and the remarkable enhancement in the thermal resistivity caused by the annealing at 500°C on cold-worked alloys have been found. These behaviors indicate the existence of an anomalous phonon scattering mechanism besides dislocation scattering in Ti₅₅Nb₄₅ alloys. Electron diffraction patterns show the circular diffuse streaks characteristic of the precursory lattice distortion for the ω atomic configuration. Two kinds of models which correlate the anomalies in the phonon scattering with the lattice instability of the β phase of Ti-Nb matrix are described.     

Hole-phonon scattering in zinc doped GaSb

The phonon thermal conductivity values in Zn-doped GaSb are explained for hole concentrations ranging from 2 × 10¹⁷ to 4 × 10¹⁹ cm^-3. The concentration dependence of thermal conductivity above 3 × 10¹⁸ cm^-3 is similar to other doped materials and is explained by considering the scattering of phonons by free electrons (holes) given by Ziman and Kosarev and applying the screening effects suggested by Crossby and Grenier. The density-of-states effective mass is kept constant and the dilatation deformation potential is found to increase with hole concentration. For impurity concentrations less than 3 × 10¹⁸ cm^-3, the thermal conductivity is found to increase with hole concentration. Since this concentration region is below the metal-insulator transition, the theory of scattering of phonons by holes bound to the impurity atoms explains the conductivity results. The values of acceptor hole radius and deformation potential constants are in agreement with the experimental values.     

The effects of different doping patterns on the lattice thermal conductivity of solid Ar

In order to investigate the effects of doping patterns on phonon transport, equilibrium molecular dynamics method is performed to calculate the lattice thermal conductivity of solid argon doped with krypton atoms in different geometrical distribution modes. Four different patterns are introduced through replacing Ar atoms with the same amount of Kr atoms in different volume and positions. The simulation results demonstrate that the impurity volume and distribution have significant effects on phonon transport in a crystal structure. The lowest thermal conductivity among the four doping patterns is achieved by introducing the impurity in a nanometer size cubic pattern distributed in the Ar matrix, which is roughly two times lower than that of pure argon at 17 K. The impurity strength on phonons is estimated through comparing the simulation results with those calculated from the Callaway model.     

Electronic thermal conductivity in suspended and supported bilayer graphene

Electronic thermal conductivity κ_e is investigated, using Boltzmann transport equation approach, in a suspended and supported bilayer graphene (BLG) as a function of temperature and electron concentration. The electron scattering due to screened charged impurity, short-range disorder and acoustic phonon via deformation potential are considered for both suspended and supported BLG. Additionally, scattering due to surface polar phonons, is considered in supported BLG. In suspended BLG, calculated κ_e is compared with the experimental data leaving the phonon thermal conductivity. It is emphasized that κ_e is important in samples with very high electron concentration and reduced phonon thermal conductivity. κ_e is found to be about two times smaller in supported BLG compared to that in suspended BLG. With the reduced extrinsic disorders, in principle, the intrinsic scattering by acoustic phonons can set a fundamental limit on possible intrinsic κ_e.     

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.     

Phonon-Resonanzstreuung und Wärmeleitung in einer Silizium-Korngrenze

The thermal conductivity of a grain-boundary in silicon bicrystals has been measured in the temperature range from 12°K to 150°K using a newly developed method. The analysis of the experimental results shows that the thermal conductivity is governed by two scattering processes: the acoustical mismatch of both crystal halves and the resonant scattering of the phonons by impurity atoms of the grain boundary. A new method is thereby presented for the direct observation of phonon resonant scattering.     

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.     

辐照损伤对钨晶格热导率影响的分子动力学研究

钨是最具应用前景的面向等离子体候选材料,但核聚变堆内强烈的辐照环境会使钨的近表面区域产生辐照损伤,进而影响其关键的导热性能.本文构建了包含辐照损伤相关缺陷的晶体钨模型,并采用非平衡分子动力学的方法定量研究了这些缺陷对钨导热性能的影响.结果表明,随中子辐射能量的增加,晶体内部留下的Frenkel缺陷数目增多进而导致钨的晶格热导率降低;间隙原子比空位更易于向晶界偏聚,且钨中的间隙钨原子与空位相比,使晶格热导率下降程度更大.纳米级氦气泡导致晶格热导率的显著降低,气孔率为2.1%时晶格热导率降至完美晶体的约25%.这些不同的缺陷造成不同程度的周围晶格扭曲,增加了声子散射几率,是导致晶格热导率下降的根源.     

Thermal conductivity of (La0.25Pr0.75)0.7Ca0.3MnO3 under giant isotope effect conditions

The thermal conductivity of (La_0.25Pr_0.75)_0.7Ca_0.3MnO₃ manganite has been studied. The isotope substitution of ¹⁸O for ¹⁶O in this compound leads to a ferromagnetic-antiferromagnetic phase transition at low temperatures. It has been found that the thermal conductivity in the ferromagnetic state is approximately two times higher than in the antiferromagnetic state. It has been shown that the small value of thermal conductivity and its temperature dependence can be due to strong phonon scattering from crystal lattice defects, which are thought of as Jahn-Teller distortions. The parameters of this scattering can be determined within the Debye model of thermal conductivity from a comparison of samples differing in their isotope composition.     

Effect of pressure on the temperature dependence of the thermal conductivity of InSb

The dependence of the thermal conductivity of indium antimonide on temperature (in the range 300–450 K) and hydrostatic pressure (up to 0.4 GPa) has been investigated. It is shown that the phonon thermal conductivity λ_ph obeys the law T ^?n (n ≥ 1). Hydrostatic pressure affects the magnitude and temperature dependence of the thermal conductivity of InSb: with an increase in pressure, the thermal conductivity increases, while the parameter n in the dependence λ_ph ≈ T ^?n decreases.     

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.     

Thermoelectric properties of Cr1−xMoxSi2

The thermoelectric properties of Mo-substituted CrSi₂ were studied. Dense polycrystalline samples of Mo-substituted hexagonal C40 phase Cr_1−xMo_xSi₂ (x=0–0.30) were fabricated by arc melting followed by spark plasma sintering. Mo substitution substantially increases the carrier concentration. The lattice thermal conductivity of CrSi₂ at room temperature was reduced from 9.0 to 4.5 W m⁻¹ K⁻¹ by Mo substitution due to enhanced phonon–impurity scattering. The thermoelectric figure of merit, ZT, increases with increasing Mo content because of the reduced lattice thermal conductivity. The maximum ZT value obtained in the present study was 0.23 at 800 K, which was observed for the sample with x=0.30. This value is significantly greater than that of undoped CrSi₂ (ZT=0.13).     

Effect of phonon scattering mechanisms on the lattice thermal conductivity of skutterudite-related compound

We have prepared the skutterudite-related compounds FeCo_3Sb_{12} and La_{0.75}Fe_3CoSb_{12} with different average grain sizes (about 0.8 and 3.9μm) by hot pressing. Samples were characterized by XRD, EPMA and SEM. The lattice thermal conductivity was investigated in the temperature range from room temperature to 200℃. Based on the Debye model, we analyse the change in lattice thermal conductivity due to various phonon scattering mechanisms by examining the relationship between the weighted phonon relaxation time τ(ω/ω_D)^2 and the reduced phonon frequency ω/ω_D. The effect of grain boundary scattering to phonon is negligible within the range of grain sizes considered in this study. The large reduction in lattice thermal conductivity of FeCo_3Sb_{12} compound contributes to the electron－phonon scattering. As for La_{0.75}Fe_3CoSb_{12} compound, the atoms of La filled into the large voids in the structure of the skutterudite produce more significant electron－phonon scattering as well as more substitute of Fe at Co site at the same time. Moreover, the point-defect scattering appears due to the difference between the atoms of La and the void. In addition, the scattering by the rattling of the rare-earth atoms in the void is another major contribution to the reduced lattice thermal conductivity. Introducing the coupling of the electron－phonon scattering with the point-defect scattering and the scattering by the rattling of the rare-earth atom is an effective method to reduce the lattice thermal conductivity of the skutterudite-related compounds by substitution of Fe for Co and the atoms of La filled in the large voids in the skutterudite structure.     

Thermoelectric properties of SnzCo8Sb24 skutterudites

Sn-filled CoSb₃ skutterudite compounds were synthesized by the induction melting process. Formation of a single δ-phase of the synthesized materials was confirmed by X-ray diffraction analysis. The temperature dependences of the Seebeck coefficient, electrical resistivity and thermal conductivity were examined in the temperature range of 300-700 K. Positive Seebeck and Hall coefficients confirmed p-type conductivity. Electrical resistivity increased with increasing temperature, which shows that the Sn-filled CoSb₃ skutterudite is a degenerate semiconductor. The thermal conductivity was reduced by Sn-filling because the filler atoms acted as phonon scattering centers in the skutterudite lattice. The lowest thermal conductivity was achieved in the composition of Sn_0.25Co₈Sb₂₄.     

Lattice thermal conductivity of skutterudite compounds

A generalized expression is used on the basis of relaxation time approximation to facilitate calculation of lattice thermal conductivity of dielectric materials as well as skutterudite family consists of compounds of the form AB₃. It is assumed that phonon scattering processes are independent and is represented by frequency dependent relaxation times. The contributions of normal three phonon scattering processes are included explicitly as redistribution of phonon momentum between two oscillation branches is considered. Magnitudes of relaxation times are estimated from the experimental data. The result for CoSb₃ is in reasonably good agreement with the experimental result in the temperature range 1–1000°K. It is observed that redistribution of phonon momentum between two oscillation branches leads to a significant suppression of thermal conductivity maximum and it is observed that for unfilled skutterudite the main dominant mechanism at the thermal conductivity maximum is three phonon normal scattering process.     

Ag偏离化学计量比Ag1－xPb18SbTe20材料的热电传输性能

采用熔融-淬火-放电等离子体烧结制备了Ag偏离化学计量比Ag_1-xPb₁₈SbTe₂₀(x=0，0.25，0.50，0.75)样品，研究了Ag含量对样品热电传输性能的影响.结果表明，随Ag含量降低，样品中出现少量第二相Sb₂Te₃，样品载流子浓度增加到5×10¹⁸cm^-3后不再增加.样品载流子迁移率随Ag含量降低先降低后增加，随着温度增加，载流子散射机理由电离杂质散射转变为声学波散射.随Ag含量降低，样品电导率增加而Seebeck系数降低，热导率增加. 关键词： 热电材料 mSbTe_m+2')" href="#">AgPb_mSbTe_m+2 SPS 散射机理     

Magnetic and thermal properties of CuFeS<Subscript>2</Subscript> at low temperatures

The magnetic moment M, the magnetic susceptibility χ, and the thermal conductivity of chalcopyrite CuFeS₂, which is a zero-gap semiconductor with antiferromagnetic ordering, have been measured in the temperature range 10–310 K. It has been revealed that the quantities χ(T) and M(T) increase anomalously strongly at temperatures below ∼100 K. The temperature dependence M(T) is affected by the magnetic prehistory of the sample. An analysis has demonstrated that the magnetic anomalies are associated with the presence of a system of noninteracting magnetic clusters in the CuFeS₂ sample under investigation. The formation of the clusters is most likely caused by the disturbance of the ordered arrangement of Fe and Cu atoms in the metal sublattice of the chalcopyrite, which is also responsible for the phase inhomogeneity of the crystal lattice. The inhomogeneity brings about strong phonon scattering, and, as a result, the temperature dependence of the thermal conductivity coefficient exhibits a behavior characteristic of partially disordered crystals.     

Temperature and concentration dependences of thermal conductivity of solid solutions of gadolinium and dysprosium sulfides

Thermal conductivity of a number of solid solutions of gadolinium and dysprosium sulfides has been studied experimentally within the temperature range 80-400 K. The work offers the data on thermal conductivity coefficient and lattice thermal conductivity of the studied samples. It was found that replacement of gadolinium ions by dysprosium ions leads to significant decrease of the samples?? thermal conductivity and changes its temperature dependence character due to the resonance scattering of phonons by paramagnetic ions of dysprosium. Influence of this mechanism of phonon scattering conditions the area of anomalous change observed on the concentration dependence of thermal conductivity coefficient.