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Thermal transport in the Si/SiO$_2$ multishell nanotubes is investigated theoretically. The phonon energy spectra are obtained using the atomistic Lattice Dynamics approach. Thermal conductivity is calculated using the Boltzmann transport…
A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an $\langle \mathbf{a} \rangle$ screw dislocation in $\alpha$-Ti. The free energy barriers for the core…
A thorough understanding of the microscopic picture of heat conduction in solids is critical to a broad range of applications, from thermal management of microelectronics to more efficient thermoelectric materials. The transport properties…
Tuning thermal transport in nanostructured materials is a powerful approach to develop high-efficiency thermoelectric materials. Using a recently developed approach based on the phonon mean free path dependent Boltzmann transport equation,…
Because of high surface-to-volume ratio, the most prominent size effect limiting thermal transport originates from phonon-surface scattering in nanostructures. Herein we propose the mechanism of phonon scattering by the bond strength…
We propose a Fokker-Planck equation (FPE) theory to describe stochastic fluctuation and relaxation processes of lattice vibration at a wide range of conditions, including those beyond the phonon gas (PG) limit. Using the time-dependent,…
Understanding thermal transport in 2D materials and especially in graphene is a key challenge for the design of heat management and energy conversion devices. The high sensitivity of measured transport properties to structural defects,…
IV-VI materials are some of the most efficient bulk thermoelectric materials due to their proximity to soft-mode phase transitions, which leads to low lattice thermal conductivity. It has been shown that the lattice thermal conductivity of…
In the quest of new thermoelectric (TE) materials with high power factors, full-Heusler compounds having flat band are found to be promising candidates. In this direction, Fe$_{2}$ScX (X=P,As,Sb) compounds are investigated using mBJ for the…
While using first-principles-based Boltzmann transport equation approach to predict the thermal conductivity of crystalline semiconductor materials has been a routine, the validity of the approach is seldom tested for high-temperature…
The temperature and volume dependences of the thermal conductivity of solid Kr(1-x)Xe(x)solution are analyzed within the model in which heat is transferred by mobile low-frequency phonons; above the phonon mobility edge this is done by…
Heat transport in bulk materials is well described using the Debye theory of 3D vibrational modes (phonons) and the acoustic match model. However, in cryogenic nanodevices, phonon wavelengths exceed device dimensions, leading to confinement…
The high breakdown current densities and resilience to scaling of the metallic transition metal trichalcogenides TaSe3 and ZrTe3 make them of interest for possible interconnect applications, and it motivates this study of their thermal…
In recent years, the fundamental physics of spin-thermal (i.e., magnon-phonon) interaction has attracted significant experimental and theoretical interests given its potential paradigm-shifting impacts in areas like spin-thermoelectrics,…
The lead chalcogenides represent an important family of functional materials, in particular due to the benchmark high-temperature thermoelectric performance of PbTe. A number of recent investigations, experimental and theoretical, have…
Among all materials, mono-crystalline diamond has one of the highest measured thermal conductivities, with values above 2000 W/m/K at room temperature. This stems from momentum-conserving `normal' phonon-phonon scattering processes…
The thermal conductivities k of wurtzite InxGa1-xN are investigated using equilibrium molecular dynamics (MD) method. The k of InxGa1-xN rapidly declines from InN (k_InN = 141 W/mK) or GaN (k_GaN = 500 W/mK) to InxGa1-xN, and reaches a…
Graphene and its derivatives distinguish themselves for their large negative thermal expansion even at temperatures as high as 1000K. The linear thermal expansion coefficients (LTEC) of two-dimensional honeycomb structured pure graphene and…
We study heat transport in semiconductor nanostructures by solving the Boltzmann Transport Equation (BTE) by means of the Discrete Ordinate Method (DOM). Relaxation time and phase and group velocitiy spectral dependencies are taken into…
Flat-band (FB) materials have emerged as promising platforms for exploring exotic quantum phases. While numerous candidates have recently been identified through spectroscopic techniques such as angle-resolved photoemission spectroscopy,…