We investigate a class of anharmonic crystals in $d$ dimensions, $d\ge 1$, coupled to both external and internal heat baths of the Ornstein-Uhlenbeck type. The external heat baths, applied at the boundaries in the 1-direction, are at specified, unequal, temperatures $\tlb$ and $\trb$. The temperatures of the internal baths are determined in a self-consistent way by the requirement that there be no net energy exchange with the system in the non-equilibrium stationary state (NESS). We prove the existence of such a stationary self-consistent profile of temperatures for a finite system and show it minimizes the entropy production to leading order in $(\tlb -\trb)$. In the NESS the heat conductivity $κ$ is defined as the heat flux per unit area divided by the length of the system and $(\tlb -\trb)$. In the limit when the temperatures of the external reservoirs goes to the same temperature $T$, $κ(T)$ is given by the Green-Kubo formula, evaluated in an equilibrium system coupled to reservoirs all having the temperature $T$. This $κ(T)$ remains bounded as the size of the system goes to infinity. We also show that the corresponding infinite system Green-Kubo formula yields a finite result. Stronger results are obtained under the assumption that the self-consistent profile remains bounded.
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 consider a d-dimensional crystal with an arbitrary harmonic interaction and an anharmonic on-site potential, with stochastic Langevin heat bath at each site. We develop an integral formalism for the correlation functions that is suitable for the study of their relaxation (time decay) as well as their behavior in space. Furthermore, in a perturbative analysis, for the one-dimensional system with weak coupling between the sites and small quartic anharmonicity, we investigate the steady state and show that the Fourier's law holds. We also obtain an expression for the thermal conductivity (for …
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 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 this paper we present a study of a general system coupled to a reservoir consisting of nonlinear oscillators, based on perturbation theory at the classical level. We extend the standard Zwanzig approach of elimination of bath degrees of freedom order by order in perturbation. We observe that the Fluctuation Dissipation Relation (FDR) in its standard form for harmonic baths gets modified due to the nonlinearity and this is manifested through higher powers of kBT in the expression for two-time noise correlation.As an aside, we also observe that the first moment of the noise arising from a non…
We investigate the transport properties of an anharmonic oscillator, modeled by a single-site Bose-Hubbard model, coupled to two different thermal baths using the numerically exact thermofield based chain-mapping matrix product states (TCMPS) approach. We compare the effectiveness of TCMPS to probe the nonequilibrium dynamics of strongly interacting system irrespective of the system-bath coupling against the global master equation approach in Gorini-Kossakowski-Sudarshan-Lindblad form. We discuss the effect of on-site interactions, temperature bias as well as the system-bath couplings on the s…
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…
We consider a model of heat conduction which consists of a finite nonlinear chain coupled to two heat reservoirs at different temperatures. We study the low temperature asymptotic behavior of the invariant measure. We show that, in this limit, the invariant measure is characterized by a variational principle. We relate the heat flow to the variational principle. The main technical ingredient is an extension of Freidlin-Wentzell theory to a class of degenerate diffusions.
We consider the harmonic chain of oscillators with self-consistent stochastic reservoirs and give a new proof for the finitude of its thermal conductivity in the steady state. The approach, with involves an integral representation for the correlations (heat flow)and a perturbative analysis, is quite general and extendable to the study of anharmonic systems.
We investigate a chain of oscillators with anharmonic on-site potentials, with long range interparticle interactions, and coupled both to external and internal stochastic thermal reservoirs of Ornstein-Uhlenbeck type. We develop an integral representation, a la Feynman-Kac, for the correlations and the heat current. We assume the approximation of discrete times in the integral formalism (together with a simplification in a subdominant part of the harmonic interaction) in order to develop a suitable polymer expansion for the model. In the regime of strong anharmonicity, strong harmonic pinning,…
We consider the problem of heat transport by vibrational modes (conduction) between Langevin thermostats connected by a central device. The latter is anharmonic and can be subject to large temperature differences and thus be out of equilibrium. We develop a self-consistent Green's function formalism to describe high-temperature and non-equilibrium transport, and derive a formula for the heat current for up to quartic anharmonicity (4th-order in the potential energy). We show the importance of including quartic terms in the anharmonic potential in order to properly describe thermal expansion an…
This paper has been withdrawn by the author. For the reason, see the bottom paragraph of this abstract. By generalizing Tasaki's work on the second law of thermodynamics for an adiabatic process between two equilibrium states of a macroscopic quantum compound system, we obtain an extension of the second law to a transient adiabatic process that takes a macroscopic quantum compound system consisting of a system of interest and two heat reservoirs from an initial equilibrium state to a final non-equilibrium state, where the system of interest is in a steady heat conduction state. For the system …
We compare two effective phonon theories, which have both been applied recently to study heat conduction in anharmonic lattices. In particular, we study the temperature dependence of the thermal conductivity of the Fermi-Pasta-Ulam model via the Debye formula, showing the equivalence of both approaches. The temperature for the minimum of the thermal conductivity and the corresponding scaling behavior are analytically calculated, which agree well with the result obtained from nonequilibrium simulations. We also give quantum corrections for the thermal conductivity from quantum self-consistent p…
We explore the consequences of a deterministic microscopic thermostat-reservoir contact mechanism. With different temperature reservoirs at each end of a two-dimensional system, a heat current is produced and the system has an anomalous thermal conductivity. The microscopic form for the local heat flux vector is derived and both the kinetic and potential contributions are calculated. The total heat flux vector is shown to satisfy the continuity equation. The properties of this nonequilibrium steady state are studied as a function of system size and temperature gradient identifying key scaling …
We analyze the transport of heat along a chain of particles interacting through anharmonic po- tentials consisting of quartic terms in addition to harmonic quadratic terms and subject to heat reservoirs at its ends. Each particle is also subject to an impulsive shot noise with exponentially distributed waiting times whose effect is to change the sign of its velocity, thus conserving the en- ergy of the chain. We show that the introduction of this energy conserving stochastic noise leads to Fourier law. The behavior of thels heat conductivity for small intensities of the shot noise and large sy…
The heat current across a quantum harmonic system connected to reservoirs at different temperatures is given by the Landauer formula, in terms of an integral over phonon frequencies ω, of the energy transmittance T(ω). There are several different ways to derive this formula, for example using the Keldysh approach or the Langevin equation approach. The energy transmittance T(ω) is usually expressed in terms of nonequilibrium phonon Green's function and it is expected that it is related to the transmission coefficient τ(ω) of plane waves across the system. In this paper, for a one-dimensional se…
In this work we investigate heat conduction along a ladder-model conformed by two coupled one dimensional lattices with different anharmonicity. We study how the interchain coupling modifies the thermal properties of the isolated systems. For a large enough coupling strength, we demonstrate that a harmonic lattice interacting with an anharmonic one is able to support a linear thermal gradient when it is connected to two heat reservoirs at different temperatures. We estimate this critical coupling by applying the self-consistent phonon theory (SCPT) to the anharmonic counterpart. By exchanging …
We study heat conduction in a harmonic crystal whose bulk dynamics is supplemented by random reversals (flips) of the velocity of each particle at a rate $λ$. The system is maintained in a nonequilibrium stationary state(NESS) by contacts with Langevin reservoirs at different temperatures. We show that the one-body and pair correlations in this system are the same (after an appropriate mapping of parameters) as those obtained for a model with self-consistent reservoirs. This is true both for the case of equal and random(quenched) masses. While the heat conductivity in the NESS of the ordered s…
We address the question of the effect of disorder on heat conduction in an anharmonic chain with interactions given by the Fermi-Pasta-Ulam (FPU) potential. In contrast to the conclusions of an earlier paper [Phys. Rev. Lett. 86, 63 (2001)] which found that disorder could induce a finite thermal conductivity at low temperatures, we find no evidence of a finite temperature transition in conducting properties. Instead, we find that at low temperatures, small system size transport properties are dominated by disorder but the asymptotic system size dependence of current is given by the usual FPU r…
We study heat conduction in one dimensional mass disordered harmonic and anharmonic lattices. It is found that the thermal conductivity $κ$ of the disordered anharmonic lattice is finite at low temperature, whereas it diverges as $κ\sim N^{0.43}$ at high temperature. Moreover, we demonstrate that a unique nonequilibrium stationary state in the disordered harmonic lattice does not exist at all.
We take an ordered, anharmonic crystal in the form of slab geometry in three dimensions. Apart from attaching baths of Langevin type to the extreme surfaces, we also attach baths of same type to the intermediate surfaces of the slab to simulate the environment surrounding the system. We assume noise functions to be Gaussian and their widths to be site dependent. We find that the radiated heat from the slab does not receive any correction at the leading order of anharmonic coupling and the Newton's law of cooling holds for an appropriate choice of the widths. We observe that in the steady state…
We study a symmetry property of momentum distribution functions in the steady state of heat conduction. When the equation of motion is symmetric under change of signs for all dynamical variables, the distribution function is also symmetric. This symmetry can be broken by introduction of an asymmetric term in the interaction potential or the on-site potential, or employing the thermal walls as heat reservoirs. We numerically find differences of behavior of the models with and without the on-site potential.
Heat transport in low-dimensional systems has attracted enormous attention from both theoretical and experimental aspects due to its significance to the perception of fundamental energy transport theory and its potential applications in the emerging filed of phononics: manipulating heat flow with electronic anologs. We consider the heat conduction of one-dimensional nonlinear lattice models. The energy carriers responsible for the heat transport have been identified as the renormalized phonons. Within the framework of renormalized phonons, a phenomenological theory, effective phonon theory, ha…
In a quasi-one-dimensional system the particles remain ordered from left to right allowing the association of a volume element to the particle which on average resides there. Thus the properties of that single particle can give the local densities in the volume element. With reservoirs of different temperatures connected to each end of the system a steady heat current with an anomalous thermal conductivity results. A local configurational entropy density is calculated from two-particle correlation functions which varies locally within the nonequilibrium steady state. This local configurational…
This work relaxes the assumption of point particles prevalent in the study of thermal transport characteristics in $Φ^4$ chains. The particles of the modified chain, henceforth termed as the $Φ^{4C}$ chain, can collide with each other. Collisions have been modelled by adding a short-ranged soft-sphere potential to the Hamiltonian of the $Φ^4$ chain. The inclusion of soft-sphere potential drastically alters the thermal transport characteristics while still satisfying the Fourier's law: at low temperatures, the temperature profile has negligible boundary jumps in $Φ^{4C}$ chains, thermal conduct…
We consider steady state heat conduction across a quantum harmonic chain connected to reservoirs modelled by infinite collection of oscillators. The heat, $Q$, flowing across the oscillator in a time interval $τ$ is a stochastic variable and we study the probability distribution function $P(Q)$. In the large $τ$ limit we use the formalism of full counting statistics (FCS) to compute the generating function of $P(Q)$ exactly. We show that $P(Q)$ satisfies the steady state fluctuation theorem (SSFT) regardless of the specifics of system, and it is nongaussian with clear exponential tails. The ef…
We introduce a quantum stochastic dynamics for heat conduction. A multi-level subsystem is coupled to reservoirs at different temperatures. Energy quanta are detected in the reservoirs allowing the study of steady state fluctuations of the entropy dissipation. Our main result states a symmetry in its large deviation rate function.
Heat conduction in 1-dimensional anharmonic systems is anomalous in the sense that the conductivity κscales with a positive power of the system size, κ~ L^α. In two dimensions, previous simulations and theoretical arguments gave a logarithmic divergence. For rectangular systems of size L_\| x L_\perp there should be a cross-over from the 2-d to the 1-d behaviour as the aspect ratio r = L_\| / L_\perp increases from r=1 to r >> 1. When taking periodic boundary conditions in the transverse direction, this should be of direct relevance for the heat conduction in single-walled carbon nanotubes. In…
We investigate thermal transport along a one-dimensional lattice of classical inertial rotators, with attractive couplings which decrease with distance as $r^{-α}$ ($α\ge 0$), subject at its ends to Brownian heat reservoirs at different temperatures with average value $T$. By means of numerical integration of the equations of motion, we show the effects of the range of the interactions in the temperature profile and energy transport, and determine the domain of validity of Fourier's law in this context. We find that Fourier's law, as signaled by a finite $κ$ in the thermodynamic limit, holds o…
We report on the derivation of the heat transport equation for nonmetals using a quantum Markovian master equation in Lindblad form. We first establish the equations of motion describing the time variation of the on-site energy of atoms in a one dimensional periodic chain that is coupled to a heat reservoir. In the continuum limit, the Fourier law of heat conduction naturally emerges, and the heat conductivity is explicitly obtained. It is found that the effect of the heat reservoir on the lattice is described by a heat source density that depends on the diffusion coefficients of the atoms. We…
We present a unified description of heat flow in two-terminal hybrid quantum systems. Using simple models, we analytically study nonlinear aspects of heat transfer between various reservoirs: metals, solids, and spin baths, mediated by the excitation/relaxation of a central (subsystem) mode. We demonstrate rich nonlinear current-temperature characteristics, originating from either the molecular anharmonicity, or the reservoirs (complex) energy spectra. In particular, we establish sufficient conditions for thermal rectification in two-terminal junctions. We identify two classes of rectifiers. I…
Previous studies have suggested a crossover from superdiffusive to normal heat transport in one-dimensional (1D) anharmonic oscillator systems with a double-well type interatomic interaction like $V(ξ)=-ξ^2/2+ξ^4/4$, when the system temperature is varied. In order to better understand this unusual manner of thermal transport, here we perform a direct dynamics simulation to examine how the spreading processes of the three physical quantities, i.e., the heat, the total energy and the momentum, would depend on temperature. We find three main points that are worth noting: (i) The crossover from su…
We study the thermal boundary conduction in one-dimensional harmonic and $ϕ^{4}$ lattices, both of which consist of two segments coupled by a harmonic interaction. For the ballistic interfacial heat transport through the harmonic lattice, we use both theoretical calculation and molecular dynamics simulation to study the heat flux and temperature jump at the interface as to gain insights of the Kapitza resistance at the atomic scale. In the weak coupling regime, the heat current is proportional to the square of the coupling strength for the harmonic model as well as anharmonic models. Interesti…
We investigate thermal conduction in arrays of long-range interacting rotors and Fermi-Pasta-Ulam (FPU) oscillators coupled to two reservoirs at different temperatures. The strength of the interaction between two lattice sites decays as a power $α$ of the inverse of their distance. We point out the necessity of distinguishing between energy flows towards/from the reservoirs and those within the system. We show that energy flow between the reservoirs occurs via a direct transfer induced by long-range couplings and a diffusive process through the chain. To this aim, we introduce a decomposition …
Understanding phononic heat transport processes in molecular junctions is a central issue in the developing field of nanoscale heat conduction and manipulation. Here we present a Stochastic Nonequlibrium Molecular Dynamics simulation framework to investigate heat transport processes in molecular junctions in and beyond the linear response regime. We use extended molecular models which filter Markovian heat reservoirs through an intermediate substrate region, to provide a realistic and controllable effective bath spectral density. The results obtained for alkanedithol molecules connecting gold …
We work out the non-equilibrium steady state properties of a harmonic lattice which is connected to heat reservoirs at different temperatures. The heat reservoirs are themselves modeled as harmonic systems. Our approach is to write quantum Langevin equations for the system and solve these to obtain steady state properties such as currents and other second moments involving the position and momentum operators. The resulting expressions will be seen to be similar in form to results obtained for electronic transport using the non-equilibrium Green's function formalism. As an application of the fo…
Recently a novel concise representation of the probability distribution of heat conducting nonequilibrium steady states was derived. The representation is valid to the second order in the ``degree of nonequilibrium'', and has a very suggestive form where the effective Hamiltonian is determined by the excess entropy production. Here we extend the representation to a wide class of nonequilibrium steady states realized in classical mechanical systems where baths (reservoirs) are also defined in terms of deterministic mechanics. The present extension covers such nonequilibrium steady states with a…
We derive an expression for the minimal rate of entropy that sustains two reservoirs at different temperatures $T_0$ and $T_\ell$. The law displays an intuitive $\ell^{-1}$ dependency on the relative distance and a characterisic $\log^2 (T_\ell/T_0)$ dependency on the boundary temperatures. First we give a back-of-envelope argument based on the Fourier Law (FL) of conduction, showing that the least-dissipation profile is exponential. Then we revisit a model of a chain of oscillators, each coupled to a heat reservoir. In the limit of large damping we reobtain the exponential and squared-log beh…
Within the emerging field of quantum thermodynamics the issues of heat transfer and heat rectification are basic ingredients for the understanding and design of heat engines or refrigerators at nanoscales. Here, a consistent and versatile approach for mesoscopic devices operating with continuous degrees of freedom is developed valid from low up to strong system-reservoir couplings and over the whole temperature range. It allows to cover weak to moderate nonlinearities and is applicable to various scenarios including the presence of disorder and external time-dependent fields. As a particular a…
We consider one dimensional weakly asymmetric boundary driven models of heat conduction. In the cases of a constant diffusion coefficient and of a quadratic mobility we compute the quasi-potential that is a non local functional obtained by the solution of a variational problem. This is done using the dynamic variational approach of the macroscopic fluctuation theory \cite{MFT}. The case of a concave mobility corresponds essentially to the exclusion model that has been discussed in \cite{Lag,CPAM,BGLa,ED}. We consider here the convex case that includes for example the Kipnis-Marchioro-Presutti …
Chains of particles coupled through anharmonic interactions and subject to non-Gaussian baths can exhibit paradoxical outcomes such as heat currents flowing from colder to hotter reservoirs. Aiming to explore the role of generic non-harmonicities in mediating the contributions of non-Gaussian fluctuations to the direction of heat propagation, we consider a chain of power-law oscillators, with interaction potential $V(x) \propto |x|^α$, subject to Gaussian and Poissonian baths at its ends. Performing numerical simulations and addressing heuristic considerations, we show that a deformable potent…
A framework for studying the effect of the coupling to the heat bath in models exhibiting anomalous heat conduction is described. The framework is applied to the harmonic chain with momentum exchange model where the non-trivial temperature profile is calculated. In this approach one first uses the hydrodynamic (HD) equations to calculate the equilibrium current-current correlation function in large but finite chains, explicitly taking into account the BCs resulting from the coupling to the heat reservoirs. Making use of a linear response relation, the anomalous conductivity exponent $α$ and an…
We consider heat conduction across an ordered oscillator chain with harmonic interparticle interactions and also onsite harmonic potentials. The onsite spring constant is the same for all sites excepting the boundary sites. The chain is connected to Ohmic heat reservoirs at different temperatures. We use an approach following from a direct solution of the Langevin equations of motion. This works both in the classical and quantum regimes. In the classical case we obtain an exact formula for the heat current in the limit of system size N to infinity. In special cases this reduces to earlier resu…
We discuss the problem of heat conduction in quantum spin chain models. To investigate this problem it is necessary to consider the finite open system connected to heat baths. We describe two different procedures to couple the system with the reservoirs: a model of stochastic heat baths and the quantum trajectories solution of the quantum master equation. The stochastic heat bath procedure operates on the pure wave function of the isolated system, so that it is locally and periodically collapsed to a quantum state consistent with a boundary nonequilibrium state. In contrast, the quantum trajec…
