arXiv subjects

Yangyu Guo

Publications and source records attributed to Yangyu Guo.

At least 19 recordsLinked to original sources

arXiv2026

Dynamic charges effect on infrared dielectric response of polar materials

Predictive modeling of the infrared dielectric function in polar materials is crucial for thermal management and infrared devices design. While the Green-Kubo molecular dynamics (MD) framework provides a nonperturbative route to compute dielectric responses from dipole fluctuations, yet it commonly relies on the fixed-charge approximation that neglects dynamic charge redistribution during atomic motion. Here, we employ a machine-learning neuroevolution potential with dynamic charges (qNEP) combined with Green-Kubo MD to investigate the dynamic charge effect on the infrared dielectric response of rutile TiO$_2$, a material with large Born effective charges (BEC). Our results show that dynamic charge effects become increasingly important at elevated temperatures and are essential for accurately predicting longitudinal optical phonon features and infrared reflectance. This work establishes that accurate prediction of infrared optical properties in polar materials under thermal excitation requires explicit treatment of dynamic charge evolution.

cond-mat.mtrl-sci↗

arXiv2026

Intrinsic Temporal Coherence Governs Heat Transport of Zone-Folded Phonons

While spatial phonon coherence manifested through band folding is believed to be a key factor governing the anomalous thermal conductivity of periodic structures, we investigate phonon transport from the perspective of temporal coherence. Using mode-resolved analyses, we quantify temporal coherent contributions and elucidate the interplay between phonon coherence time and lifetime in heat conduction of graphene/hexagonal boron nitride superlattices. We find that intrinsic coherence of folded phonon modes dominates the enhancement in ultrashort-period superlattices. In contrast, Wigner transport equation yields only a minor effect of band folding on thermal conductivity. The predictions in temperature dependence of models with and without temporal coherence provide a falsifiable experimental signature of this effect. Temporal coherence therefore constitutes a previously overlooked but fundamental channel for heat conduction, extending the conventional picture of spatially coherent transport and deepening the understanding of phonon dynamics in superlattices.

cond-mat.mes-hall↗

arXiv2025

Crystal Orientation Dependence of Extreme Near-Field Heat Transfer between Polar Materials Governed by Surface Phonon Modes

Due to the rapid development of micro- and nano-manufacturing and electronic devices, heat transfer at the transition regime between radiation and conduction becomes increasingly important. Recent work has demonstrated the importance of nonlocal optical response and phonon tunneling. However, it remains unclear how the crystal orientation impacts them. In this work, we study this effect on heat transport across vacuum gaps between magnesium oxide (MgO) by nonequilibrium molecular dynamics (NEMD) simulation. At 5~\AA~gaps, the overall thermal conductance exhibits 30\% enhancement for [100] orientation versus [110] and [210], while becoming orientation-insensitive beyond 6~\AA. When the gap size is extremely small, the crystal orientation significantly impacts the resonance frequencies of spectral thermal conductance which are quite close to those of unique surface phonon modes distinct from bulk counterparts. As the gap size gradually increases, the spectral thermal conductance gradually converges to the predicted results of fluctuation-electrodynamics (FE) theory in the long-wavelength approximation. Our findings reveal how surface phonon modes govern extreme near-field heat transfer across nanogap, providing insights for thermal management in electronic devices.

cond-mat.mes-hall↗

arXiv2025

Consistency between the Green-Kubo formula and Lorentz model for predicting the infrared dielectric function of polar materials

Accurate prediction of infrared dielectric functions in polar materials is fundamental for thermal and photonic applications, yet it remains unexplored whether the two main methods, Green-Kubo formula and Lorentz model, can give unified predictions. In this work, we present a detailed comparison of these two approaches using MgO and LiH as prototypical cases employing both empirical rigid ion model (RIM) and machine learning potential (MLP). We demonstrate that the conventional Lorentz model fails to capture the multi-phonon absorption inherent in Green-Kubo method, which can be resolved via using the phonon self-energy as a generalization of the usual linewidth. In addition, with RIM, a correction factor is required in the ionic contribution to infrared response to account for the electronic polarization effect, which is yet captured by MLP using the Born effective charges for calculating dipole moment. The present benchmark study thus enables cross-validation of dielectric function calculations while providing mechanistic insights into the polarization dynamics.

cond-mat.mes-hall↗

arXiv2025

Uncovering the roughness effect on inelastic phonon scattering and thermal conductance at interface via spectral energy exchange

Understanding the mechanism of interfacial thermal transport is crucial for thermal management of electronics. Recent experiments have shown the strong impact of interfacial roughness on inelastic phonon scattering and interfacial thermal conductance (ITC), while the theoretical modeling and underlying physics remain missing. Through non-equilibrium molecular dynamics simulations with quantum correction, we predict ITC of both sharp and rough Si/Al interfaces in a good agreement with experimental results in a broad range of temperatures. We further introduce a novel spectral energy exchange analysis, which reveals more annihilation of high-frequency phonons and generation of moderate-frequency phonons around the sharp interface compared to its rough counterpart. However, the low-frequency phonons at rough interface shows unexpected stronger inelastic scattering and larger contribution to ITC due to unique emerging interfacial modes. Our work thus promotes both the methodology and understanding of interfacial thermal transport at solid/solid interfaces, and may benefit the design and optimization of thermal interface materials.

cond-mat.mes-hall↗

arXiv2024

Accurate estimation of interfacial thermal conductance between silicon and diamond enabled by a machine learning interatomic potential

Thermal management at silicon-diamond interface is critical for advancing high-performance electronic and optoelectronic devices. In this study, we calculate the interfacial thermal conductance between silicon and diamond using machine learning (ML) interatomic potentials trained on density functional theory (DFT) data. Using non-equilibrium molecular dynamics (NEMD) simulations, we compute the interfacial thermal conductance (ITC) for various system sizes. Our results show a closer agreement with experimental data than those obtained using traditional semi-empirical potentials such as Tersoff and Brenner which overestimate ITC by a factor of about 3. In addition, we analyze the frequency-dependent heat transfer spectrum, providing insights into the contributions of different phonon modes to the interfacial thermal conductance. The ML potential accurately captures the phonon dispersion relations and lifetimes, in good agreement with DFT calculations and experimental observations. It is shown that the Tersoff potential predicts higher phonon group velocities and phonon lifetimes compared to the DFT results. Furthermore, it predicts higher interfacial bonding strength, which is consistent with higher interfacial thermal conductance as compared to the ML potential. This study highlights the use of the ML interatomic potential to improve the accuracy and computational efficiency of thermal transport simulations in complex material systems.

cond-mat.mtrl-sci↗

arXiv2024

Extreme near-field heat transfer between silica surfaces

Despite recent experiments exhibiting an impressive enhancement in radiative heat flux between parallel planar silica surfaces with gap sizes of about 10 nm, the exploration of sub-nanometric gap distances remains unexplored. In this work, by employing non-equilibrium molecular dynamics (NEMD) simulations, we study the heat transfer between two SiO2 plates in both their amorphous and crystalline forms. When the gap size is 2 nm, we find that the heat transfer coefficient experiences a substantial ~30-fold increase compared to the experimental value at the gap size of 10 nm confirming the dependence on the distance inversely quadratic as predicted by the fluctuational electrodynamics (FE) theory. Comparative analysis between NEMD and FE reveals a generally good agreement, particularly for amorphous silica. Spectral heat transfer analysis demonstrates the profound influence of gap size on heat transfer, with peaks corresponding to the resonances of dielectric function. Deviations from fluctuational electrodynamics theory at smaller gap sizes are interpreted in the context of acoustic phonon tunneling and the effects of a gradient of permittivity close to the surfaces.

cond-mat.mtrl-sci↗

arXiv2023

Radiative heat exchange driven by acoustic vibration modes between two solids at the atomic scale

When two solids are separated by a vacuum gap of thickness smaller than the wavelength of acoustic phonons, the latter can tunnel across the gap thanks to van der Waals forces or electrostatic interactions. Here we show that these mechanical vibration modes can also contribute significantly, at the atomic scale, to the nonlocal radiative response of polar materials. By combining molecular-dynamics simulations with fluctuational-electrodynamics theory, we investigate the near-field radiative heat transfer between two slabs due to this optomechanical coupling and highlight its dominant role at cryogenic temperatures. These results pave the way to exciting avenues for the control of heat flux and the development of cooling strategies at the atomic scale.

cond-mat.mes-hall↗

arXiv2023

Atomistic modeling of extreme near-field heat transport across nanogaps between two polar dielectric materials

The understanding of extreme near-field heat transport across vacuum nanogaps between polar dielectric materials remains an open question. In this work, we present a molecular dynamic simulation of heat transport across MgO-MgO nanogaps, together with a consistent comparison with the continuum fluctuational-electrodynamics theory using local dielectric properties. The dielectric function is computed by Green-Kubo molecular dynamics with the anharmonic damping properly included. As a result, the direct atomistic modeling shows significant deviation from the continuum theory even up to a gap size of few nanometers due to non-local dielectric response from acoustic and optical branches as well as phonon tunneling. The lattice anharmonicity is demonstrated to have a large impact on the energy transmission and thermal conductance, in contrast to its moderate effect reported for metallic vacuum nanogaps. The present work thus provides further insight into the physics of heat transport in the extreme near-field regime between polar materials, and put forward a methodology to account for anharmonic effects.

cond-mat.mes-hall↗

arXiv2023

Role of Nottingham effect in the heat transfer in extreme near-field regime

We analyze the heat transfer between two metals separated by a vacuum gap in the extreme near-field regime. In this cross-over regime between conduction and radiation, heat exchanges are mediated by photon, phonon and electron tunneling. We quantify the relative contribution of these carriers with respect to both the separation distance between the two bodies and the applied bias voltage. In the presence of a weak bias ($V_{\rm b}<100$~mV), electrons and phonons can contribute equally to the heat transfer near contact, while the contribution of photons becomes negligible. On the other hand, for larger bias voltages, electrons play a dominant role. Moreover, we demonstrate that depending on the magnitude of this bias, electrons can either cool down or heat up the hot body by the Nottingham effect. Our results emphasize some inconsistencies in recent experimental results about heat exchanges in the extreme near-field regime and set a road map for future experiments.

cond-mat.mes-hall↗

arXiv2023

Polaritonic Waveguide Emits Super-Planckian Thermal Radiation

Classical Planck's theory of thermal radiation predicts an upper limit of the heat transfer between two bodies separated by a distance longer than the dominant radiation wavelength (far-field regime). This limit can be overcome when the dimensions of the absorbent bodies are smaller than the dominant wavelength due to hybrid electromagnetic waves, known as surface phonon-polaritons (SPhPs). Here, we experimentally demonstrate that the far-field radiative heat transfer between two non-absorbent bodies can also overcome Planck's limit, by coating them with an absorbent material to form a polaritonic waveguide. This super-Planckian far-field thermal radiation is confirmed by measuring the radiative thermal conductance between two silicon plates coated with silicon dioxide nanolayers. The observed conductance is twice higher than Planck's limit and agrees with the predictions of our model for the SPhP waveguide modes. Our findings could be applied to thermal management in microelectronics and silicon photonics.

physics.optics↗

arXiv2022

Observation of phonon Poiseuille flow in isotopically-purified graphite ribbons

In recent times, the unique collective transport physics of phonon hydrodynamics motivates theoreticians and experimentalists to explore it in micro- and nanoscale and at elevated temperatures. Graphitic materials have been predicted to facilitate hydrodynamic heat transport with their intrinsically strong normal scattering. However, owing to the experimental difficulties and vague theoretical understanding, the observation of phonon Poiseuille flow in graphitic systems remains challenging. In this study, based on a microscale experimental platform and the pertinent occurrence criterion in anisotropic solids, we demonstrate the phonon Poiseuille flow in a 5 μm-wide suspended graphite ribbon with purified 13C isotope concentration. Our observation is well supported by our theoretical model based on a kinetic theory with fully first-principles inputs. Thus, this study paves the way for deeper insight into phonon hydrodynamics and cutting-edge heat manipulating applications.

cond-mat.mes-hall↗

arXiv2022

Assessing Phonon Coherence Using Spectroscopy

As a fundamental physical quantity of thermal phonons, temporal coherence participates in a broad range of thermal and phononic processes, while a clear methodology for the measurement of phonon coherence is still lacking. In this Lettter, we derive a theoretical model for the experimental exploration of phonon coherence based on spectroscopy, which is then validated by comparison with Brillouin light scattering data and direct molecular dynamic simulations of confined modes in nanostructures. The proposed model highlights that confined modes exhibit a pronounced wavelike behavior characterized by a higher ratio of coherence time to lifetime. The dependence of phonon coherence on system size is also demonstrated from spectroscopy data. The proposed theory allows for reassessing data of conventional spectroscopy to yield coherence times, which are essential for the understanding and the estimation of phonon characteristics and heat transport in solids in general.

physics.app-ph↗

arXiv2022

Atomistic simulation of phonon heat transport across metallic nanogaps

The understanding and modeling of the heat transport across nanometer and sub-nanometer gaps where the distinction between thermal radiation and conduction become blurred remains an open question. In this work, we present a three-dimensional atomistic simulation framework by combining the molecular dynamics (MD) and phonon non-equilibrium Green's function (NEGF) methods. The relaxed atomic configuration and interaction force constants of metallic nanogaps are generated from MD as inputs into harmonic phonon NEGF. Phonon tunneling across gold-gold and copper-copper nanogaps is quantified, and is shown to be a significant heat transport channel below gap size of 1nm. We demonstrate that lattice anharmonicity contributes to within 20-30% of phonon tunneling depending on gap size, whereas electrostatic interactions turn out to have negligible effect for the small bias voltage typically used in experimental measurements. This work provides detailed information of the heat current spectrum and interprets the recent experimental determination of thermal conductance across gold-gold nanogaps. Our study contributes to deeper insight into heat transport in the extremely near-field regime, as well as hints for the future experimental investigation.

cond-mat.mes-hall↗

arXiv2021

Strong phase correlation between diffusons governs heat conduction in amorphous silicon

Understanding the thermal vibrations and thermal transport in amorphous materials is an important but long-standing issue in several theoretical and practical fields. Using direct molecular dynamic simulations, we demonstrate that the strong phase correlation between local and non-propagating modes, commonly named diffusons in the terminology of amorphous systems, triggers conduction of heat. By considering the predominance of collective excitations in amorphous silicon, the predominant contribution of diffusons, due to phase correlation, is predicted, which further reveals the unique temperature and length dependences of thermal conductivity in amorphous silicon. The explored wavelike behavior of diffusons uncovers the unsolved physical picture of mode correlation in prevailing models and further provides an interpretation of their ability to transport heat. This work introduces a framework for understanding thermal vibrations and thermal transport in amorphous materials, as well as perspectives on the wave nature of thermal vibrations.

physics.comp-ph↗

arXiv2021

Heat conduction theory including phonon coherence

Understanding and quantifying the fundamental physical property of coherence of thermal excitations is a long-standing and general problem in physics. The conventional theory, i.e. the phonon gas model, fails to describe coherence and its impact on thermal transport. In this letter, we propose a general heat conduction formalism supported by theoretical arguments and direct atomic simulations, which takes into account both the conventional phonon gas model and the wave nature of thermal phonons. By naturally introducing wavepackets in the heat flux from fundamental concepts, we derive an original thermal conductivity expression including coherence times and lifetimes. Our theory and simulations reveal two distinct types of coherence, i.e., intrinsic and mutual, appearing in two different temperature ranges. This contribution establishes a fundamental frame for understanding and quantifying the coherence of thermal phonons, which should have a general impact on the estimation of the thermal properties of solids.

physics.comp-ph↗

arXiv2021

Thermal conductivity minimum of graded superlattices due to phonon localization

The Anderson localization of thermal phonons has been shown only in few nano-structures with strong random disorder by the exponential decay of transmission to zero and a thermal conductivity maximum when increasing system length. In this work, we present a path to demonstrate the phonon localization with distinctive features in graded superlattices with short-range order and long-range disorder. A thermal conductivity minimum with system length appears due to the exponential decay of transmission to a non-zero constant, which is a feature of partial phonon localization caused by the moderate disorder. We provide clear evidence of localization through the combined analysis of the participation ratio, transmission, and real-space phonon number density distribution based on our quantum transport simulation. The present work would promote heat conduction engineering by localization via the wave nature of phonons.

cond-mat.mes-hall↗

arXiv2021

Anharmonic phonon-phonon scattering at interface by non-equilibrium Green's function formalism

The understanding and modeling of inelastic scattering of thermal phonons at a solid/solid interface remain an open question. We present a fully quantum theoretical scheme to quantify the effect of anharmonic phonon-phonon scattering at an interface via non-equilibrium Green's function (NEGF) formalism. Based on the real-space scattering rate matrix, a decomposition of the interfacial spectral energy exchange is made into contributions from local and non-local anharmonic interactions, of which the former is shown to be predominant for high-frequency phonons whereas both are important for low-frequency phonons. The anharmonic decay of interfacial phonon modes is revealed to play a crucial role in bridging the bulk modes across the interface. The overall quantitative contribution of anharmonicity to thermal boundary conductance is found to be moderate. The present work promotes a deeper understanding of heat transport at the interface and an intuitive interpretation of anharmonic phonon NEGF formalism.

cond-mat.mes-hall↗