Normal thermal conduction in lattice models with asymmetric harmonic interparticle interactions

We study the thermal conduction behaviors of one-dimensional lattice models with asymmetric harmonic interparticle interactions. Normal thermal conductivity that is independent of system size is observed when the lattice chains are long enough. Because only the harmonic interactions are involved, the result confirms, without ambiguity, that asymmetry plays a key role in normal thermal conduction in one-dimensional momentum conserving lattices. Both equilibrium and nonequilibrium simulations are performed to support the conclusion.     

Transport in quasi one-dimensional spin-1/2 systems

We present numerical results for the spin and thermal conductivity of one-dimensional (1D) quantum spin systems. We contrast the properties of integrable models such as the spin-1/2 XXZ chain against nonintegrable ones such as frustrated and dimerized chains. The thermal conductivity of the XXZ chain is ballistic at finite temperatures, while in the nonintegrable models, this quantity is argued to vanish. For the case of frustrated and dimerized chains, we discuss the frequency dependence of the transport coefficients. Finally, we give an overview over related theoretical work on intrinsic and extrinsic scattering mechanisms of quasi-1D spin systems.     

Resonant enhancement in nanostructured thermoelectric performance via electronic thermal conductivity engineering

The use of an asymmetric broadening in the transport distribution, a characteristic of resonant structures, is proposed as a route to engineer a decrease in electronic thermal conductivity thereby enhancing the electronic figure of merit in nanostructured thermoelectrics. Using toy models, we first demonstrate that a decrease in thermal conductivity resulting from such an asymmetric broadening may indeed lead to an electronic figure of merit well in excess of 1000 in an idealized situation and in excess of 10 in a realistic situation. We then substantiate with realistic resonant structures designed using graphene nano-ribbons by employing a tight binding framework with edge correction that match density functional theory calculations under the local density approximation. The calculated figure of merit exceeding 10 in such realistic structures further reinforces the concept and sets a promising direction to use nano-ribbon structures to engineer a favorable decrease in the electronic thermal conductivity.     

Anomalous heat conduction in one-dimensional momentum-conserving systems

We show that for one-dimensional fluids the thermal conductivity generically diverges with system size L as L(1/3), as a result of momentum conservation. Our results are consistent with the largest-scale numerical studies of two-component hard-particle systems. We suggest explanations for the apparent disagreement with studies on Fermi-Pasta-Ulam chains.     

Heat conduction in one-dimensional systems with hard-point interparticle interactions

Results of extensive and accurate numerical studies on heat transfer in a system of particles with unequal masses, interacting through hard-point potentials with two types of symmetry, are reported. The particles are confined in a one-dimensional box with fixed ends coupled to heat reservoirs at different temperatures. The study aims to throw light upon recent controversial results on thermal conductivity in one-dimensional systems. When the particles interact through elastic hard-point collisions (a standard asymmetric case), the system is shown to have always infinite (anomalous) thermal conductivity as follows from the Prosen-Campbell theorem.     

Unexpected large thermal rectification in asymmetric grain boundary of graphene

We have investigated the lattice thermal transport across the asymmetric tilt grain boundary between armchair and zigzag graphene by nonequilibrium molecular dynamics (NEMD). We have observed significant temperature drop and ultra-low temperature-dependent thermal boundary resistance. More importantly, we find an unexpected thermal rectification phenomenon. The thermal conductivity and Kapitza conductance is direction-dependent. The effect of thermal rectification could be amplified by increasing the difference of temperature imposed on two sides. Our results propose a promising kind of thermal rectifier and phonon diodes based on polycrystalline graphene without delicate manipulation of the atomic structure.     

链间耦合对聚乙炔多链体系中电子极化子再激发态的影响

从拓展紧束缚模型出发,研究了链间耦合对反式聚乙炔多链体系中电子极化子再激发态的晶格位形、净电荷密度、局域能级波函数和态密度的影响。结果发现：对于两条链体系,当链间耦合很小（eV）时,注入到系统中的电子只会在第一条链上诱发产生一个晶格缺陷,形成电子极化子再激发态,这和单链体系是一致,而第二条链仍是二聚化基态。随着链间耦合的增大,第一条链上缺陷的局域度减少而第二条链上的缺陷局域度相应增加,直至两条链上的位形相同。对于多条链（5条链和6条链）体系,当耦合很小（0.05eV）时,电子极化子再激发态也只会存在于一条链上,当链间耦合较强时,极化子再激发态会在链间层次性地扩展开来,并不会出现多条链位形相同。从两条链的能级图上可以看到随着链间耦合的增大,体系的带隙不断的增大和电子态密度显示的是完全吻合的,体系的导电性减弱。通过分析两条链体系在eV和eV的能级态密度,发现链间耦合越强,则中间局域能级的态密度越小,最后没有中间局域态。     

链间耦合对聚乙炔多链体系中电子极化子再激发态的影响

采用拓展紧束缚Su-Schrieffer-Heeger(SSH)模型,研究了链间耦合对反式聚乙炔多链体系中电子极化子再激发态的晶格位形、净电荷密度、局域能级波函数和态密度的影响.结果发现:对于两条链体系,当链间耦合很小(t⊥≤0.01 e V)时,注入到系统中的电子只会在第一条链上诱发产生一个晶格缺陷,形成电子极化子再激发态,这和单链体系是一致,而第二条链仍是二聚化基态.随着链间耦合的增大,第一条链上缺陷的局域度减少而第二条链上的缺陷局域度相应增加,直至两条链上的位形相同;对于多条链(5条链和6条链)体系,当耦合很小(t⊥≤0.05 e V)时,电子极化子再激发态也只会存在于一条链上,当链间耦合较强时,极化子再激发态会在链间层次性地扩展开来,并不会出现多条链位形相同;从两条链的能级图上可以看到随着链间耦合t⊥的增大,体系的带隙不断的增大和电子态密度显示的是完全吻合的,体系的导电性减弱.通过分析两条链体系在t⊥=0 e V和t⊥=0.1 e V的能级态密度,发现链间耦合越强,则中间局域能级的态密度越小,最后没有中间局域态.     

Computer Simulation Study of Thermal Conduction in 1D Chains of Anharmonic Oscillators

In this work thermal conduction in one-dimensional(1D) chains of anharmonic oscillators are studied using computer simulation.The temperature profile,heat flux and thermal conductivity are investigated for chain length N = 100,200,400,800 and 1600.In the computer simulation anharmonicity is introduced due to Fermi-Pasta-Ulam-β(FPU-β) model.For substrate interaction,an onsite potential due to Frenkel-Kontorova(FK) model has been used.Numerical simulations demonstrate that temperature gradient scales behave as N-1 linearly with the relation J = 0.1765/N.For the thermal conductivity K,KN to N obey the linear relation of the type KN = 0.8805N.It is shown that thermal transport is dependent on phonon-phonon interaction as well as phonon-lattice interaction.The thermal conductivity increases linearly with increase inanharmonicity and predicts relation κ = 0.133 + 0.804β.It is also concluded that for higher value of the strength of the onsite potential system tends to a thermal insulator.     

Quasi-one-dimensional magnons in an intermetallic marcasite

We present inelastic neutron scattering measurements and first principles calculations examining the intermetallic marcasite CrSb(2). The observed spin-wave dispersion implies that the magnetic interactions are strongly one-dimensional with antiferromagnetic chains parallel to the crystalline c axis. Such low-dimensional excitations are unexpected in a semiconducting intermetallic system. Moreover, we observe a clear anisotropic thermal conductivity indicating that the magnetic anisotropy enhances thermoelectric properties along particular crystallographic directions.     

Finite heat conduction in a 2D disorder lattice

Recently, the thermal conductivity in disordered chains has attracted a lot of attention, including the discussion of the disorder anharmonic and harmonic chains. A natural problem concerns the higher-dimensional disordered lattice system. This paper gives a 2D harmonic lattice model with missing bond defects. When the defect density is large enough, a temperature gradient builds up and a finite heat conduction is found in this model.     

Ba/Ag双掺杂对Ca3Co4O9基热电氧化物热传输性能的影响

采用溶胶-凝胶结合放电等离子烧结的方法制备了Ba, Ag双掺杂的Ba_xAg_yCa_2.8Co₄O₉块体热电氧化物材料, 利用X射线衍射仪, 扫描电子显微镜和热参数测试仪分析了所得样品的物相、微观组织结构和热输运性能. 结果表明, 通过Ba, Ag双掺杂有效调制了Ca₃Co₄O₉的热传输性能, 增加Ba掺杂量能有效降低其热导率. 分析结果表明, Ba, Ag双掺杂对热导率的调制来源于对晶格热导率的调制, 其中Ba, Ag等量掺杂所得样品热导率最低, 其总热导率和晶格热导率在973 K时分别达到了1.43 W/mK和1.10 W/mK. 关键词： 3Co₄O₉')" href="#">Ca₃Co₄O₉ 双掺杂 热导率     

Anomalous thermal conductivity of polyacetylene

Measurements of the specific heat and of the thermal conductivity of pure and iodine doped polyacetylene from liquid helium to room temperature are reported. The thermal conductivity rises linearly from 3 to 50 K and with about the third power of the temperature from 50 to 300 K. The kink at 50 K corresponds to a very unusual minimum of the phonon mean free path, probably caused by resonant scattering of fast thermal phonons (which travel along the chains) on low frequency interchain modes. These results suggest that the polymer chains are oriented parallel to the well-known fibers in polyacetylene.     

Anomalous thermal conductivity of frustrated heisenberg spin chains and ladders

We study the thermal transport properties of several quantum-spin chains and ladders. We find indications for a diverging thermal conductivity at finite temperatures for the models examined. The temperature at which the nondiverging prefactor kappa((th))(T) peaks is, in general, substantially lower than the temperature at which the corresponding specific heat c(V)(T) is maximal. We show that this result of the microscopic approach leads to a substantial reduction for estimates of the magnetic mean-free path lambda extracted by analyzing recent experiments, as compared to similar analyses by phenomenological theories.     

Heat Conduction in the α−β Fermi–Pasta–Ulam Chain

Recent simulation results on heat conduction in a one-dimensional chain with an asymmetric inter-particle interaction potential and no onsite potential found non-anomalous heat transport in accordance to Fourier’s law. This is a surprising result since it was long believed that heat conduction in one-dimensional systems is in general anomalous in the sense that the thermal conductivity diverges as the system size goes to infinity. In this paper we report on detailed numerical simulations of this problem to investigate the possibility of a finite temperature phase transition in this system. Our results indicate that the unexpected results for asymmetric potentials is a result of insufficient chain length, and does not represent the asymptotic behavior.     

Heat conduction in the Frenkel-Kontorova model

Heat conduction is an old yet important problem. Since Fourier introduced the law bearing his name almost 200 years ago, a first-principle derivation of this simple law from statistical mechanics is still lacking. Worse still, the validity of this law in low dimensions, and the necessary and sufficient conditions for its validity are far from clear. In this paper we will review recent works on heat conduction in a simple nonintegrable model called the Frenkel-Kontorova model. The thermal conductivity of this model has been found to be finite. We will study the dependence of the thermal conductivity on the temperature and other parameters of the model such as the strength and the periodicity of the external potential. We will also discuss other related problems such as phase transitions and finite-size effects. The study of heat conduction is not only of theoretical interest but also of practical interest. We will show various recent designs of thermal rectifiers and thermal diodes by coupling nonlinear chains together. The study of heat conduction in low dimensions is also important to the understanding of the thermal properties of carbon nanotubes.     

The magneto-thermoelectric effect of graphene with intra-valley scattering

We present a qualitative and quantitative study of the magneto-thermoelectric effect of graphene. In the limit of impurity scattering length being much longer than the lattice constant, the intra-valley scattering dominates the charge and thermal transport. The self-energy and the Green's functions are calculated in the self-consistent Born approximation. It is found that the longitudinal thermal conductivity splits into double peaks at high Landau levels and exhibits oscillations which are out of phase with the electric conductivity. The chemical potential-dependent electrical resistivity, the thermal conductivities, the Seebeck coefficient, and the Nernst coefficient are obtained. The results are in good agreement with the experimental observations.     

Numerical simulation of Electrokinetically Driven Peristaltic Pumping of Silver-Water Nanofluids in an asymmetric microchannel

This article intends to focus on the theoretical and numerical investigation of the peristaltic pumping of water-based silver nanofluid in the presence of electroosmotic forces. The investigation is carried out in an asymmetric microchannel subject to the influence of mixed convection and viscous dissipation. No-slip boundary conditions for velocity, temperature, and nanoparticle volume fraction are imposed on channel walls. The lubrication approach is utilized to simplify the normalized constitutive equations. The distribution of electric potential in the electric double layer is characterized by Poisson-Boltzmann ionic distribution which is further linearized by Debye-Hückel approximation. Nanofluid properties are predicted by a combination of the Buongiorno two-phase mixture model and homogeneous flow model. Additionally, the effective thermal conductivity and dynamic viscosity of silver-water nanofluid are characterized by the Corcione model. Silver nanoparticles of 20nm diameter are utilized in this suspension. The transformed set of nonlinear and coupled equations is numerically executed for axial velocity, temperature, and nanoparticle volume fraction by employing the mathematical software Maple 17. Pumping and trapping phenomena are also investigated. A comparison between the thermal conductivity of nanofluid predicted by the Corcione model and the Maxwell model is further presented. The influence of various flow parameters is outlined through graphical results. It has been observed that the thermal conductivity of silver-water nanofluid enhances with increasing nanoparticle volume fraction and temperature but decreases for larger sized nanoparticles. Moreover, the heat transfer rate rises significantly when smaller silver nanoparticles are suspended in water. Furthermore, the temperature of nanofluid is directly related to the Debye length parameter and the Helmholtz- Smoluchowski velocity parameter.     

Theory for anisotropic thermal conductivity of magnetic nanofluids

Effective thermal conductivity tensor for magnetic nanofluids containing magnetizable nanoparticles suspended in a base liquid is theoretically investigated with a two-step homogenization method. First, we adopt differential effective medium theory to determine the equivalent thermal conductivity of magnetizable nanoparticle chains. Second, we generalize self-consistent anisotropic effective medium theory to study the effective thermal conductivity tensors of magnetic nanofluids. Numerical results show that the aspect ratio of chain-like aggregated clusters plays an important role in enhancement of anisotropic thermal conductivity. In addition, our theoretical results on the elements of thermal conductivity parallel to the fields Kez and perpendicular to the fields Kex are in good agreement with experimental data. Furthermore, we predict the nonmonotonic dependence of effective thermal conductivity on magnetic field strength, in accordance with experimental reports.     

非对称双链分子结构的热整流效应

采用非平衡分子动力学方法,研究由Frenkel-Kontorova模型构建的非对称双链分子结构体系,并考察了温度、链内耦合强度、链间耦合强度以及系统尺寸对体系的热整流效应的影响. 研究表明,低温下非对称双链体系表现出热整流效应;在一定的范围内,链间的耦合和链内的耦合强度越强,体系的热整流效果就越好;随着系统尺寸的增大,热整流效率先减小后增加,最后达到稳定. 非对称双链结构的链接粒子的功率谱行为与单链情形相似,其可以用于对热整流效应的解释. 关键词： 双链分子结构 热整流 Frenkel-Kontorova模型 链间相互作用