Related papers: mDCThermalC: A program for calculating thermal con…
The impact of lattice type, period, porosity and thickness of two-dimensional silicon phononic crystals on the reduction of thermal conductance by coherent modification of phonon dispersion is investigated using the theory of elasticity and…
Tuning the energy density of matter at high pressures gives rise to exotic and often unprecedented properties, e.g., structural transitions, insulator-metal transitions, valence fluctuations, topological order, and the emergence of…
Accurate prediction of lattice thermal conductivity ($\kappa_l$) in strongly anharmonic materials requires renormalized interatomic force constants (IFCs) and appropriate incorporation of diagonal and off-diagonal contributions and…
Ultra-high temperature ceramics, UHTCs, are a group of materials with high technological interest because their use in extreme environments. However, their characterization at high temperatures represents the main obstacle for their fast…
Predicting the critical temperature $T_c$ of new superconductors is a notoriously difficult task, even for electron-phonon paired superconductors for which the theory is relatively well understood. Early attempts by McMillan and Allen and…
Designing polymers with high intrinsic thermal conductivity (TC) is critically important for the thermal management of organic electronics and photonics. However, this is a challenging task owing to the diversity of the chemical space and…
Monte Carlo techniques play a central role in statistical mechanics approaches for connecting macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo…
Accurate thermodynamic stability predictions enable data-driven computational materials design. Standard density functional theory (DFT) approximations have limited accuracy with average errors of a few hundred meV/atom for ionic materials…
Nanostructured materials enable high thermal transport tunability, holding promises for thermal management and heat harvesting applications. Predicting the effect that nanostructuring has on thermal conductivity requires models, such as the…
We discuss the current development of MC/DC (Monte Carlo Dynamic Code). MC/DC is primarily designed to serve as an exploratory Python-based MC transport code. However, it seeks to offer improved performance, massive scalability, and backend…
Controlling thermal transport at the nanoscale is vital for many applications. Previously, it has been shown that this control can be achieved with periodically nanostructured two-dimensional phononic crystals, for the case of suspended…
Batteries are critical for electrified transportation and aviation, yet thermodynamic understanding of electrode materials remains lacking, as indicated by the often-seen violation of the second law of thermodynamics of open-circuit voltage…
Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease LTC. However, such trials have yielded successes only within…
Achieving high thermoelectric performance requires efficient manipulation of thermal conductivity and a fundamental understanding of the microscopic mechanisms of phonon transport in crystalline solids. One of the major challenges in…
Various definitions for the QCD Debye mass and its evaluation are reviewed in a non-perturabtive framework for the study of screening of general static sources. While it is possible to perturbatively integrate over scales $\sim T$ and thus…
A complex approach phonon quantum discrete model (PQDM) was developed to describe dynamics, kinetics and statistics of phonons in carbon nanostructures with zero-chirality of both zig-zag and armchair geometry. The model allows include into…
Cryocooler conduction cooled devices can experience significant cooldown time due to lower available cooling capacity compares to convection cooled devices. Therefore, the cooldown time is an important design parameter for conduction cooled…
In this paper, we propose an MPC-based precision cooling strategy (PCS) for energy efficient thermal management of automotive air conditioning (A/C) system. The proposed PCS is able to provide precise tracking of the time-varying cooling…
We derive expressions for energy flow in terms of lattice normal mode coordinates and energy transmission involving reduced group velocities. With a version of Landauer formula appropriate for lattice dynamic approach, the phonon…
Using the phonon Boltzmann transport formalism and density functional theory based calculations, we show that stanene has a low thermal conductivity. For a sample size of 1$\times$1 $\mu$m$^{2}$ ($L\times W$), the lattice thermal…