We study vibrational energy transport in a quasi 1-D harmonic chain with both longitudinal and transverse vibrations. We demonstrate via both numerical simulation and theoretic analysis that for 1-D atomic chain connected by 3D harmonic springs, the coefficient of heat conduction changes it continuously with its lattice constant, indicating the qualitative difference from the corresponding 1-D case where the coefficient is independent of the lattice constant.
The experimental basis and theoretical background of non-Fourier heat conduction is shortly reviewed from the point of view of non-equilibrium thermodynamics. The performance of different theories is compared in case of heat pulse experiments.
The heat conduction in simple networks consisting of different one dimensional nonlinear chains is studied. We find that the coupling between chains has different function in heat conduction compared with that in electric current. This might find application in controlling heat flow in complex networks.
Heat conduction in one-dimensional Yukawa chains is investigated. It is shown numerically that it has the abnormal heat conduction which is proportional to the system size. Effects of asymmetric external potential, the modified Frenkel-Kontorova one, on the heat conduction of system are also studied. It is found that the asymmetric property of external potential can induce asymmetric thermal conductivity that can be used to be a effective thermal rectifier. In certain of system parameters the heat flux are significantly different for two opposite direction. One can parametrically control the h…
We study inelastic vibration-assisted charge transfer effects in two-site molecular junctions, focusing on signatures of vibrational anharmonicity on the electrical characteristics and the thermoelectric response of the junction. We consider three types of oscillators: harmonic, anharmonic-Morse allowing bond dissociation, and harmonic-quartic, mimicking a confinement potential. Using a quantum master equation method which is perturbative in the electron-vibration interaction we find that the (inelastic) electrical and thermal conductances can be largely affected by the nature of the vibration…
Dual phase lag equation for heat conduction is analyzed from the point of view of non-equilibrium thermodynamics. Its first order Taylor series expansion is consistent with the second law as long as the two relaxation times are not negative.
We investigate the relationship between a diffusive motion of an interface, heat conduction, and the roughening transition in the three-dimensional Ising model. We numerically compute the thermal conductivity and the diffusion constant and find that the diffusion constant shows a crossover in its temperature dependence. The crossover temperature is equal to the roughening transition temperature in equilibrium and deviates from it when heat flows in the system. From these results, we discuss the possibility that heat conduction causes a shift of the roughening transition temperature.
Thermodynamics and Dynamic Stability: Extended Theories of Heat Conduction
HUN-REN Wigner Research Centre for Physics（匈牙利研究与教育网络维格纳物理研究中心）；Eötvös Loránd University（厄特沃什·罗兰大学）；Montavid Thermodynamic Research Group（蒙塔维德热力学研究组）；University of Messina（墨西拿大学）；Budapest University of Technology and Economics（布达佩斯技术与经济大学）
There are various situations where the classical Fourier's law for heat conduction is not applicable, such as heat conduction in heterogeneous materials or for modeling low-temperature phenomena. In such cases, heat flux is not directly proportional to temperature gradient, hence, the role -- and both the analytical and numerical treatment -- of boundary conditions becomes nontrivial. Here, we address this question for finite difference numerics via a shifted field approach. Based on this ground,implicit schemes are presented and compared to each other for the Guyer--Krumhansl generalized heat…
In this reply we answer the comment by A. Dhar (cond-mat/0203077) on our Letter "Simple one dimensional model of heat conduction which obeys Fourier's law" (Phys. Rev. Lett. 86, 5486 (2001), cond-mat/0104453)
We propose the concept of global temperature for spatially non-uniform heat conduction systems. With this novel quantity, we present an extended framework of thermodynamics for the whole system such that the fundamental relation of thermodynamics holds, which we call "global thermodynamics" for heat conduction systems. Associated with this global thermodynamics, we formulate a variational principle for determining thermodynamic properties of the liquid-gas phase coexistence in heat conduction, which corresponds to the natural extension of the Maxwell construction for equilibrium systems. We qu…
The ding-a-ling model is a kind of half lattice and half hard-point-gas (HPG) model. The original ding-a-ling model proposed by Casati {\it et.al} does not conserve total momentum and has been found to exhibit normal heat conduction behavior. Recently, a modified ding-a-ling model which conserves total momentum has been studied and normal heat conduction has also been claimed. In this work, we propose a full lattice ding-a-ling model without hard point collisions where total momentum is also conserved. We investigate the heat conduction and energy diffusion of this full lattice ding-a-ling mod…
Second sound phenomenon and ballistic heat conduction, the two wave like propagation modes of heat, are the two most prominent, experimentally observed non-Fourier effects of heat conduction. In this paper we compare three related theories by quantitatively analyzing the crucial NaF experiments of Jackson, Walker and McNelly, where these effects were observed together. We conclude that with the available information the best comparison and insight is provided by non-equilibrium thermodynamics with internal variables. However, the available data and information is not the best, and further, new…
We study heat conduction in one dimensional lattice dynamical systems far from equilibrium. The Fermi-Pasta-Ulam model and the $ϕ^4$ model are numerically compared to elucidate differences between momentum-conserving and nonconserving systems. As a results, it is found that the heat flux in the $ϕ^4$ model does not increase monotonically as the temperature differences at the ends of the lattice is increased, while it does in the FPU chain.
A novel equation of heat conduction is derived with the help of a generalized entropy current and internal variables. The obtained system of constitutive relations is compatible with the momentum series expansion of the kinetic theory. The well known Fourier, Maxwell-Cattaneo-Vernotte, Guyer-Krumhansl, Jeffreys-type, and Cahn-Hilliard type equations are derived as special cases. Some remarkable properties of solutions of the general equation are demonstrated with heat pulse initial and boundary conditions. A simple numerical method is developed and its stability is proved. Apparent faster than…
Heat conduction through the Frenkel-Kontorova (FK) lattices is numerically investigated in the presence of a deformable substrate potential. It is found that the deformation of the substrate potential has a strong influence on heat conduction. The thermal conductivity as a function of the shape parameter is nonmonotonic. The deformation can enhance thermal conductivity greatly and there exists an optimal deformable value at which thermal conductivity takes its maximum. Remarkably, we also find that the deformation can facilitate the appearance of the negative differential thermal resistance (N…
We propose a new one-dimensional lattice model with strong asymmetric interaction potential and investigate heat conduction in this model numerically. We find that Fourier law is obeyed. Based on the phonon theory, we find a new scattering mechanism of phonon because of the breaking of the lattice segment. It is shown that in most of scattering process in this model momentum is destroyed as well as the Umklapp phonon-phonon scattering process which leads to the normal heat conduction. At last, we extend our analysis to the same class model with asymmetry interaction potential and get a general…
Following the proposal of steady state thermodynamics (SST) by Oono and Paniconi, we develop a phenomenological theory for steady nonequilibrium states in systems with heat conduction. We find that there is essentially a unique consistent thermodynamics, and make concrete predictions, i.e, the existence of a new osmotic pressure and a shift in the coexistence temperature. These predictions allow one to test for the quantitative validity of SST by comparing them with experiments.
We study the properties of heat conduction induced by non-Gaussian noises from athermal environments. We find that new terms should be added to the conventional Fourier law and the fluctuation theorem for the heat current, where its average and fluctuation are determined not only by the noise intensities but also by the non-Gaussian nature of the noises. Our results explicitly show the absence of the zeroth law of thermodynamics in athermal systems.
We comment on a recent paper by Li and Wang [Phys. Rev. Lett. 91, 044301 (2003)], and argue that their results violate the non-existence of a characteristic time scale in subdiffusive systems.
We present an exact solution of the Langevin's equation in the steady state limit in a three dimensional, harmonic crystal of slab geometry whose boundary surfaces along its length are connected to two stochastic, white noise heat baths at different temperatures. We show that the heat trasport obeys the Fourier's law in the continuum limit.
We study by means of numerical simulations the model of dissipative particle dynamics with energy conservation for the simple case of thermal conduction. It is shown that the model displays correct equilibrium fluctuations and reproduces Fourier law. The connection between "mesoscopic coarse graining" and "resolution" is clarified.
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…
Some analogies between different nonequilibrium heat conduction models, particularly, random walk, discrete variable model, and Boltzmann transport equation with the single relaxation time approximation, have been discussed. We show that under an assumption of a finite value of the heat carriers velocity, these models lead to the hyperbolic heat conduction equation and the modified Fourier law with the relaxation term. Corresponding effective temperature and entropy have been introduced and analyzed. It has been demonstrated that the effective temperature, defined as a geometric mean of the ki…
We study heat conduction in a system of hard disks confined to a narrow two dimensional channel. The system is initially in a high density solid-like phase. We study, through nonequilibrium molecular dynamics simulations, the dependence of the heat current on an externally applied elongational strain. The strain leads to deformation and failure of the solid and we find that the changes in internal structure can lead to very sharp changes in the heat current. A simple free-volume type calculation of the heat current in a finite hard-disk system is proposed. This reproduces some qualitative feat…
We study heat conduction in one, two and three dimensional anharmonic lattices connected to stochastic Langevin heat baths. The inter-atomic potential of the lattices is double-well type, i.e., $V_{\rm DW}(x)=k_2x^2/2+k_4 x^4/4$ with $k_2<0$ and $k_4>0$. We observe two different temperature regimes of transport: a high-temperature regime where asymptotic length dependence of nonequilibrium steady state heat current is similar to the well-known Fermi-Pasta-Ulam lattices with an inter-atomic potential, $V_{\rm FPU}(x)=k_2x^2/2+k_4 x^4/4$ with $k_2,k_4>0$. A low temperature regime where heat cond…
In the study of 1D nonlinear Hamiltonian lattices, the conserved quantities play an important role in determining the actual behavior of heat conduction. Besides the total energy, total momentum and total stretch could also be conserved quantities. In microcanonical Hamiltonian dynamics, the total energy is always conserved. It was recently argued by Das and Dhar that whenever stretch (momentum) is not conserved in a 1D model, the momentum (stretch) and energy fields exhibit normal diffusion. In this work, we will systematically investigate the stretch diffusions for typical 1D nonlinear latti…
We study liquid-gas transitions of heat conduction systems in contact with two heat baths under constant pressure in the linear response regime. On the basis of local equilibrium thermodynamics, we propose an equality with a global temperature, which determines the volume near the equilibrium liquid-gas transition. We find that the formation of the liquid-gas interface is accompanied by a discontinuous change in the volume when increasing the mean temperature of the baths. A super-cooled gas near the interface is observed as a stable steady state.
Using molecular dynamics we study heat conduction and diffusion of hard disks in one dimensional narrow channels. When collisions preserve momentum the heat conduction $κ$ diverges with the number of disks $N$ as $κ\sim N^α$ $(α\approx 1/3)$. Such a behaviour is seen both when the ordering of disks is fixed ('pen-case' model), and when they can exchange their positions. Momentum conservation results also in sound-wave effects that enhance diffusive behaviour and on an intermediate time scale (that diverges in the thermodynamic limit) normal diffusion takes place even in the 'pen-case' model. W…
Heat conduction phenomena are studied theoretically using computer simulation. The systems are crystal with nonlinear interaction, and fluid of hard-core particles. Quasi-one-dimensional system of the size of $L_x\times L_y\times L_z(L_z\gg L_x,L_y)$ is simulated. Heat baths are put in both end: one has higher temperature than the other. In the crystal case, the interaction potential $V$ has fourth-order non-linear term in addition to the harmonic term, and Nose-Hoover method is used for the heat baths. In the fluid case, stochastic boundary condition is charged, which works as the heat baths.…
In this Letter, we show numerically that the rectifying effect of heat flux in a one-dimensional two-segment Frenkel-Kontorova chain demonstrated in recent literature is merely available under the limit of the weak coupling between the two constituent segments. Surprisingly, the rectifying effect will be reversed when the properties of the interface and the system size change. The two types of asymmetric heat conduction are dominated by different mechanisms, which are all induced by the nonlinearity. We further discuss the possibility of the experimental realization of thermal diode or rectifi…
We study heat transport in the context of Hamiltonian and related stochastic models with nearest-neighbor coupling, and derive a universal law for the temperature profiles of a large class of such models. This law contains a parameter $α$, and is linear only when $α=1$. The value of $α$ depends on energy-exchange mechanisms, including the range of motion of tracer particles and their times of flight.
The paper considers heat conduction in a model chain of composite particles with hard core and elastic external shell. Such model mimics three main features of realistic interatomic potentials - hard repulsive core, quasilinear behavior in a ground state and possibility of dissociation. It has become clear recently, that this latter feature has crucial effect on convergence of the heat conduction coefficient in thermodynamic limit. We demonstrate that in one-dimensional chain of elastic particles with hard core the heat conduction coefficient also converges, as one could expect. Then we explor…
In this work exact solutions for the equation that describes anomalous heat propagation in 1D harmonic lattices are obtained. Rectangular, triangular, and sawtooth initial perturbations of the temperature field are considered. The solution for an initially rectangular temperature profile is investigated in detail. It is shown that the decay of the solution near the wavefront is proportional to $1/ \sqrt{t}$. In the center of the perturbation zone the decay is proportional to $1/t$. Thus the solution decays slower near the wavefront, leaving clearly visible peaks that can be detected experiment…
An analytical model of unsteady heat transfer in a one-dimensional harmonic crystal is presented. A nonlocal temperature is introduced as a generalization of the kinetic temperature. A closed equation determining unsteady thermal processes in terms of the nonlocal temperature is derived. For an instantaneous heat perturbation a time-reversible equation for the kinetic temperature is derived and solved. The resulting constitutive law for the heat flux in the considered system is obtained. This law significantly differs from Fourier's law and it predicts a finite velocity of the heat front and i…
It is shown numerically that for Fermi Pasta Ulam (FPU) chains with alternating masses and heat baths at slightly different temperatures at the ends, the local temperature (LT) on small scales behaves paradoxically in steady state. This expands the long established problem of equilibration of FPU chains. A well-behaved LT appears to be achieved for equal mass chains; the thermal conductivity is shown to diverge with chain length N as N^(1/3), relevant for the much debated question of the universality of one dimensional heat conduction. The reason why earlier simulations have obtained systemati…
We analytically study heat conduction in a chain with interparticle interaction V(x)=lambda[1-cos(x)] and harmonic on-site potential. We start with each site of the system connected to a Langevin heat bath, and investigate the case of small coupling for the interior sites in order to understand the behavior of the system with thermal reservoirs at the boundaries only. We study, in a perturbative analysis, the heat current in the steady state of the one-dimensional system with weak interparticle potential. We obtain an expression for the thermal conductivity, compare the low and high temperatur…
A finite Green-Kubo thermal conductivity in a one-dimensional momentum conserving system was reported recently by Garrido et al [Phys. Rev. Lett., vol. 86, 5486 (2001)]. We first comment on the apparent contradiction with an earlier result of Prosen and Campbell [Phys. Rev. Lett., vol. 84, 2857 (2000)]. We then point out certain inconsistencies in their results and disagreements with our own results.
I revisit the exactly solvable Kipnis--Marchioro--Presutti model of heat conduction [J. Stat. Phys. 27 65 (1982)] and describe, for one-dimensional systems of arbitrary sizes whose ends are in contact with thermal baths at different temperatures, a systematic characterization of their non-equilibrium stationary states. These arguments avoid resorting to the analysis of a dual process and yield a straightforward derivation of Fourier's law, as well as higher-order static correlations, such as the covariant matrix. The transposition of these results to families of gradient models generalizing th…
Heat conduction in one-dimensional (1D) systems is studied based on an analytical S-matrix method, which is developed in the mesoscopic electronic transport theory and molecular dynamic (MD) simulations. It is found that heat conduction in these systems is related to spatial correlation of particle motions. Randomizations of scatterers is found to break the correlation, hence results in normal thermal conduction. Our MD simulations are in agreement with the theoretical expectations. The results are useful for an understanding of the relation between heat conduction and dynamic instablities or …
The Letter addresses the relationship between hyperbolic equations of heat conduction and microscopic models of dielectrics. Effects of the non-stationary heat conduction are investigated in two one-dimensional models with conserved momentum: Fermi-Pasta-Ulam (FPU) chain and chain of rotators (CR). These models belong to different universality classes with respect to stationary heat conduction. Direct numeric simulations reveal in both models a crossover from oscillatory decay of short-wave perturbations of the temperature field to smooth diffusive decay of the long-wave perturbations. Such be…
We study heat conduction in one dimensional (1D) anharmonic lattices analytically and numerically by using an effective phonon theory. It is found that every effective phonon mode oscillates quasi-periodically. By weighting the power spectrum of the total heat flux in the Debye formula, we obtain a unified formalism that can explain anomalous heat conduction in momentum conserved lattices without on-site potential and normal heat conduction in lattices with on-site potential. Our results agree very well with numerical ones for existing models such as the Fermi-Pasta-Ulam model, the Frenkel-Kon…
We present a rigorous approach that leads, from a many-particle description, to a nonlinear, stochastic constitutive relation for the modeling of transient heat conduction processes at nanoscale. By enforcing statistical consistency, in that the statistics of the local energy is consistent with that from an all-atom description, we identify the driving force as well as the model parameters in these generalized constitutive models.
We study the problem of heat conduction in a mass-disordered two-dimensional harmonic crystal. Using two different stochastic heat baths, we perform simulations to determine the system size (L) dependence of the heat current (J). For white noise heat baths we find that J ~ 1/L^a with $ a \approx 0.59 $ while correlated noise heat baths gives $ a \approx 0.51 $. A special case with correlated disorder is studied analytically and gives a=3/2 which agrees also with results from exact numerics.
Among the three heat conduction modes, the ballistic propagation is the most difficult to model. In the present paper, we discuss its physical interpretations and showing different alternatives to its modeling. We highlight two of them: a thermo-mechanical model in which the generalized heat equation - the so-called Maxwell-Cattaneo-Vernotte equation - is coupled to thermal expansion. At the same time, the other one uses internal variables. For the first one, we developed a numerical solution and tested on the heat pulse experiment performed by McNelly et al.~on NaF samples. For the second one…
We study anomalous heat conduction and anomalous diffusion in low dimensional systems ranging from nonlinear lattices, single walled carbon nanotubes, to billiard gas channels. We find that in all discussed systems, the anomalous heat conductivity can be connected with the anomalous diffusion, namely, if energy diffusion is $σ^2(t)\equiv <Δx^2> =2Dt^α (0<α\le 2)$, then the thermal conductivity can be expressed in terms of the system size $L$ as $κ= cL^β$ with $β=2-2/α$. This result predicts that a normal diffusion ($α=1$) implies a normal heat conduction obeying the Fourier law ($β=0$), a supe…
Nonequilibrium statistical mechanics close to equilibrium is a physically satisfactory theory centered on the linear response formula of Green-Kubo. This formula results from a formal first order perturbation calculation without rigorous justification. A rigorous derivation of Fourier's law for heat conduction from the laws of mechanics remains thus a major unsolved problem. In this note we present a deterministic mechanical model of a heat-conducting chain with nontrivial interactions, where kinetic energy fluctuations at the nodes of the chain are removed. In this model the derivation of Fou…
A linear irreversible thermodynamic framework of heat conduction in rigid conductors is introduced. The deviation from local equilibrium is characterized by a single internal variable and a current intensity factor. A general constitutive evolution equation of the current density of the internal energy is derived by introducing linear relationship between the thermodynamic forces and fluxes. The Fourier, Maxwell-Cattaneo-Vernotte, Guyer-Krumhansl, Jeffreys type and Green-Naghdi type equations of heat conduction are obtained as special cases. The universal character of the approach is demonstra…
An analytical model of high frequency oscillations of the kinetic and potential energies in a one-dimensional harmonic crystal with a substrate potential is obtained by introducing the nonlocal energies [1]. A generalization of the kinetic temperature (nonlocal temperature) is adopted to derive a closed equation determining the heat propagation processes in the harmonic crystal with a substrate potential.
We provide firm convincing evidence that the energy transport in a one-dimensional gas of elastically colliding free particles of unequal masses is anomalous, i.e. the Fourier Law does not hold. Our conclusions are based on the analysis of the dependence of the heat current on the number of particles, of the internal temperature profile and on the Green-Kubo formalism.
Heat and energy are conceptually different, but often are assumed to be the same without justification. An effective method for investigating diffusion properties in equilibrium systems is discussed. With this method, we demonstrate that for one-dimensional systems, using the indices of particles as the space variable , which has been accepted as a convention, may lead to misleading conclusions. We then show that though in one-dimensional systems there is no general connection between energy diffusion and heat conduction, however, a general connection between heat diffusion and heat conduction…
A general formulation is developed to study heat conduction in disordered harmonic chains with arbitrary heat baths that satisfy the fluctuation-dissipation theorem. A simple formal expression for the heat current J is obtained, from which its asymptotic system-size (N) dependence is extracted. It is shown that the ``thermal conductivity'' depends not just on the system itself but also on the spectral properties of the fluctuation and noise used to model the heat baths. As special cases of our heat baths we recover earlier results which reported that for fixed boundaries $J \sim 1/N^{3/2}$, wh…
We study the thermal conduction behaviors of one-dimensional lattice models with asymmetry harmonic interparticle interactions in this paper. Normal thermal conductivity independent of the system size is observed when the lattice chains are long enough. Because only the harmonic interactions are involved, the result confirms without ambiguous interpretation that the asymmetry plays key role in resulting in the normal thermal conduction in one-dimensional momentum conserving lattices. Both equilibrium and nonequilibrium simulations are performed to support the conclusion.
Intensive studies in the past decades have suggested that the heat conductivity $κ$ diverges with the system size $L$ as $κ\sim L^α$ in one dimensional momentum conserving nonlinear lattices and the value of $α$ is universal. But in the Fermi-Pasta-Ulam-$β$ lattices with next-nearest-neighbor interactions we find that $α$ strongly depends on $γ$, the ratio of the next-nearest-neighbor coupling to the nearest-neighbor coupling. We relate the $γ$-dependent heat conduction to the interactions between the long-wavelength phonons and the randomly distributed discrete breathers. Our results provide …
The paper investigates non-stationary heat conduction in one-dimensional models with substrate potential. In order to establish universal characteristic properties of the process, we explore three different models --- Frenkel-Kontorova (FK), phi4+ ($ϕ^4$+) and phi4- ($ϕ^4-$). Direct numeric simulations reveal in all these models a crossover from oscillatory decay of short-wave perturbations of the temperature field to smooth diffusive decay of the long-wave perturbations. Such behavior is inconsistent with parabolic Fourier equation of the heat conduction and clearly demonstrates the necessity…
We define a deterministic ``scattering'' model for heat conduction which is continuous in space, and which has a Boltzmann type flavor, obtained by a closure based on memory loss between collisions. We prove that this model has, for stochastic driving forces at the boundary, close to Maxwellians, a unique non-equilibrium steady state.
We analyze closed one-dimensional chains of weakly coupled many level systems, by means of the so-called Hilbert space average method (HAM). Subject to some concrete conditions on the Hamiltonian of the system, our theory predicts energy diffusion with respect to a coarse-grained description for almost all initial states. Close to the respective equilibrium we investigate this behavior in terms of heat transport and derive the heat conduction coefficient. Thus, we are able to show that both heat (energy) diffusive behavior as well as Fourier's law follows from and is compatible with a reversib…
We perform nonequilibrium simulations of heat conduction in a three dimensional anharmonic lattice. By studying slabs of length N and width W, we examine the cross-over from one-dimensional to three dimensional behavior of the thermal conductivity. We find that for large N, the cross-over takes place at a small value of the aspect ratio W/N. From our numerical data we conclude that the three dimensional system has a finite non-diverging thermal conductivity and thus provide the first verification of Fourier's law in a system without pinning.
We study the Brownian momentum process, a model of heat conduction, weakly coupled to heat baths. In two different settings of weak coupling to the heat baths, we study the non-equilibrium steady state and its proximity to the local equilibrium measure in terms of the strength of coupling. For three and four site systems, we obtain the two-point correlation function and show it is generically not multilinear.
