Search for: All records

Abstract In nonmetallic crystals, heat is transported by phonons of different frequencies, each contributing differently to the overall heat flux spectrum. In this study, we demonstrate a significant redistribution of heat flux among phonon frequencies when phonons transmit across the interface between dissimilar solids. This redistribution arises from the natural tendency of phononic heat to re-establish the bulk distribution characteristic of the material through which it propagates. Remarkably, while the heat flux spectra of dissimilar solids are typically distinct in their bulk forms, they can become nearly identical in superlattices or sandwich structures where the layer thicknesses are smaller than the phonon mean free paths. This phenomenon reflects that the redistribution of heat among phonon frequencies to the bulk distribution does not occur instantaneously at the interface, rather it develops over a distance on the order of phonon mean-free-paths. 

Abstract Nanomeshes, often referred to as phononic crystals, have been extensively explored for their unique properties, including phonon coherence and ultralow thermal conductivity (κ). However, experimental demonstrations of phonon coherence are rare and indirect, often relying on comparison with numerical modeling. Notably, a significant aspect of phonon coherence, namely the disorder-induced reduction in κ observed in superlattices, has yet to be experimentally demonstrated. In this study, through atomistic modeling and spectral analysis, we systematically investigate and compare phonon transport behaviors in graphene nanomeshes, characterized by 1D line-like hole boundaries, and silicon nanomeshes, featuring 2D surface-like hole boundaries, while considering various forms of hole boundary roughness. Our findings highlight that to demonstrate disorder-induced reduction in κ of nanomeshes, optimal conditions include low temperature, smooth and planar hole boundaries, and the utilization of thick films composed of 3D materials. 

Abstract In this work, we investigate the scattering behavior of a ballistic phonon wave incident on a dopant spherical nanoparticle embedded within a pure crystal through molecular dynamics simulations. Unique to this work, we also conduct conjugate simulations of ballistic phonon scattering on a dopant thin slab to compare and contrast scattering by non-planar heterogeneous interfaces (nanoparticle) and planar heterogeneous interfaces (thin slab). Analysis of the wave dynamics in real and reciprocal spaces reveal phonon mode-conversion in the nanoparticle scattering system is due to an unreported ‘phonon lensing’ effect where the phonon wave propagation is altered by refraction and reflection through the non-planar interfaces of the nanoparticle. The specific states of mode-conversion is shown to change with the character of the lensing that varies with nanoparticle size. Most significantly, the lensing phenomenon is absent in the phonon scattering by the thin slab and consequentially, results in differences in the scattering behaviors between the planar and non-planar interfaces. 

Abstract Nanoparticles embedded within a crystalline solid serve as impurity phonon scattering centers that reduce lattice thermal conductivity, a desirable result for thermoelectric applications. Most studies of thermal transport in nanoparticle-laden composite materials have assumed the nanoparticles to possess a single size. If there is a distribution of nanoparticle sizes, how is thermal conductivity affected? Moreover, is there a best nanoparticle size distribution to minimize thermal conductivity? In this work, we study the thermal conductivity of nanoparticle-laden composites through a molecular dynamics approach which naturally captures phonon scattering processes more rigorously than previously used analytical theories. From thermal transport simulations of a systematic variety of nanoparticle configurations, we empirically formulate how nanoparticle size distribution, particle number density, and volume fraction affect the lattice thermal conductivity. We find at volume fractions below 10%, the particle number density is by far the most impactful factor on thermal conductivity and at fractions above 10%, the effect of the size distribution and number density is minimal compared to the volume fraction. In fact, upon comparisons of configurations with the same particle number density and volume fractions, the lattice thermal conductivity of a single nanoparticle size can be lower than that of a size distribution which contradicts intuitions that a single size would attenuate phonon transport less than a spectrum of sizes. The random alloy, which can be considered as a single size configuration of maximum particle number density where the nanoparticle size is equal to the lattice constant, is the most performant in thermal conductivity reduction at volume fractions below 10%. We conclude that nanoparticle size distribution only plays a minor role in affecting lattice thermal conductivity with the particle number density and volume fraction being the more significant factors that should be considered in fabrication of nanoparticle-laden composites for potential improved thermoelectric performance. 

The Anderson localization of phonons in disordered superlattices has been proposed as a route to suppress thermal conductivity beyond the limits imposed by conventional scattering mechanisms. A commonly used signature of phonon localization is the emergence of the nonmonotonic dependence of thermal conductivity κ on system length L, i.e., a κ-L maximum. However, such behavior has rarely been observed. In this work, we conduct extensive non-equilibrium molecular dynamics (NEMD) simulations, using the LAMMPS package, on both periodic superlattices (SLs) and aperiodic random multilayers (RMLs) constructed from Si/Ge and Lennard-Jones materials. By systematically varying acoustic contrast, interatomic bond strength, and average layer thickness, we examine the interplay between coherent and incoherent phonon transport in these systems. Our two-phonon model decomposition reveals that coherent phonons alone consistently exhibit a strong nonmonotonic κ-L. This localization signature is often masked by the diffusive, monotonically increasing contribution from incoherent phonons. We further extract the ballistic-limit mean free paths for both phonon types, and demonstrate that incoherent transport often dominates, thereby concealing localization effects. Our findings highlight the importance of decoupling coherent and incoherent phonon contributions in both simulations and experiments. This work provides new insights and design principles for achieving phonon Anderson localization in superlattice structures. 

Superlattices are a distinctive class of artificial nanostructures formed by the periodic stacking of two or more materials. The high density of interfaces in these structures often gives rise to exotic physical properties. In the context of thermal transport, it is well established that such interfaces can significantly scatter particle-like phonons while also inducing constructive or destructive interference in wave-like phonons, depending on the relationship between the phonons’ coherence lengths and the superlattice’s period thickness. In this work, we systematically investigate the effect of temperature on the spectral energy density of phonon modes in superlattices. Additionally, we examine how variations in superlattice period thickness influence phonon lifetimes and energy density. Our findings provide critical insights into the spectral phonon properties of superlattices, particularly in terms of their coherence and lifetimes. 

In both particle and wave descriptions of phonons, the dense, aperiodically arranged interfaces in aperiodic superlattices are expected to strongly attenuate thermal transport due to phonon-interface scattering or broken long-range coherence. However, non-trivial thermal conductivity is still observed in these structures. In this study, we reveal that incoherent modes propagating in the aperiodic superlattice can be converted, through interference, into coherent modes defined by an approximate dispersion relation. This conversion leads to high transmission across the aperiodic superlattice structure, which contains hundreds of interfaces, ultimately resulting in non-trivial thermal conductivity. Such incoherent-to-coherent mode-conversion behavior is extensively observed in periodic superlattices. This work suggests an effective strategy to manipulate the phonon dispersion relation through layer patterning or material choice, enabling precise control of phonon transmission across aperiodic superlattices.