Alexander A. Barinov | Searcharxiv

arXiv2026

PhonoMC: Occupation-based deviational Monte Carlo for phonon transport with temperature-dependent scattering

Nanoscale self-heating involves phonon transport across confined geometries, material interfaces, and temperature fields over which the scattering rates can vary substantially. We develop PhonoMC, an occupation-based deviational Monte Carlo method for solving the phonon Boltzmann transport equation within the relaxation-time approximation. A fixed equilibrium state is retained as the deviational reference, while the local temperature reconstructed from the represented energy is used to evaluate mode-dependent scattering rates. Collisions are updated with a separately determined relaxation temperature to conserve energy over each time step, and prescribed lattice heating is introduced by changing carrier occupations rather than continuously adding computational particles. For cross-plane transport through a 100-nm Si film, the deviational formulation reproduces the full-population heat flux while reducing its standard deviation by a factor of approximately 3.3 at $ΔT=100$~K with $10^5$ carriers. In contrast, keeping the scattering rates fixed at 300~K overestimates the heat flux by 23.7\% at $ΔT=250$~K. Calculations of Si thin films distinguish finite-length effects from surface-scattering suppression, and Si/3C-SiC bilayers are used to examine interfacial thermal resistance. The method is further applied to localized heating in FinFET-like structures, where replacing the lower Si substrate with higher-conductivity 3C-SiC leads to a higher hotspot temperature because of the additional resistance associated with the confined Si region and the Si/SiC interface. These results show that a fixed deviational reference can be combined with local temperature-dependent scattering and sustained heat deposition in a mode-resolved Monte Carlo description of nanoscale thermal transport.

cond-mat.mtrl-sci↗

arXiv2026

Knudsen-Controlled Switching of Thermal Conductivity Response by Targeted Phonon Excitation

Targeted phonon excitation offers a route to dynamically control heat conduction, yet no general principle predicts whether a spectrally selective nonequilibrium phonon population will enhance or suppress thermal transport. A Knudsen-controlled competition between the increased contribution of long-mean-free-path phonons and excitation-enhanced intrinsic scattering governs the sign of the thermal-conductivity response. First-principles three-phonon scattering rates combined with phonon-tracking Monte Carlo simulations are used to examine Ge, Si, and 3C--SiC from bulk crystals to confined nanofilms. In bulk systems, excitation-enhanced scattering dominates and thermal conductivity is predominantly suppressed. In nanofilms, by contrast, low-frequency excitation can increase the contribution of quasi-ballistic heat-carrying channels and enhance thermal conductivity, whereas higher-frequency excitation is predominantly suppressive. At fixed background temperature and excitation strength, these opposite responses are organized in a frequency--Knudsen map based on the normalized target frequency, $ω_{\mathrm t}/ω_{\mathrm D}$, and the Knudsen number, $\mathrm{Kn}$. The resulting framework provides a general physical basis for controlling nonequilibrium heat transport beyond static phonon engineering.

cond-mat.mtrl-sci↗