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Thermal conductivity of a model glass-forming system in the liquid and glass states is studied using extensive numerical simulations. We show that near the glass transition temperture, where the structural relaxation time becomes very long,…
We develop an effective medium model of thermal conductivity that accounts for both percolation and interface scattering. This model accurately explains the measured increase and decrease of thermal conductivity with loading in composites…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
We study the thermal conductance across solid-solid interfaces as the composition of an intermediate matching layer is varied. In absence of phonon-phonon interactions, an added layer can make the interfacial conductance increase or…
A new model for the electrical conductivity of dense plasmas with a mixture of ion species, containing no adjustable parameters, is presented. The model takes the temperature, mass density and relative abundances of the species as input. It…
Understandings heat transfer across a solid/liquid interface is important to develop new pathways to improve thermal management in various energy applications. One of the important questions that arises in this context is the impact of…
Using numerical diagonalization techniques we analyze the finite temperature/frequency conductance of a one dimensional model of interacting spinless fermions. Depending on the interaction, the observed finite temperature charge stiffness…
We perform molecular dynamics simulations to investigate the reduction of the thermal conductivity by kinks in silicon nanowires. The reduction percentage can be as high as 70% at room temperature. The temperature dependence of the…
Thermo-osmotic flows, generated by applying a thermal gradient along a liquid-solid interface, could be harnessed to convert waste heat into electricity. While this phenomenon has been known for almost a century, there is a crucial need to…
Size effects on vibrational modes in complex crystals remain largely unexplored, despite their importance in a variety of electronic and energy conversion technologies. Enabled by advances in a four-probe thermal transport measurement…
Type-I clathrate solids have attracted significant interest due to their ultralow thermal conductivities and subsequent promise for thermoelectric applications, yet the mechanisms underlying these properties are not well understood. Here,…
We study current-induced vibrational cooling, heating, and instability in a donor-acceptor rectifying molecular junction using a full counting statistics approach. In our model, electron-hole pair excitations are coupled to a given…
The Mori's projection method, known as memory function method is an important theoretical formalism to study various transport coefficients. In the present work, we calculate the dynamical thermal conductivity in the case of metals using…
Recent experimental investigations have demonstrated that doping a semiconductor is a route to increase the thermal boundary conductance at metal/semiconductor interfaces. In this work, the influence of the electrical properties on heat…
We study full counting statistics for classical heat transport through anharmonic/nonlinear molecular junctions formed by interacting oscillators. Analytical result of the steady state heat flux for an overdamped anharmonic junction with…
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…
Understanding the vibrational and thermal properties of amorphous solids is one of the most discussed and long-standing issues in condensed matter physics. Recent works have made significant steps towards understanding harmonic vibrational…
Molecular dynamics simulations are used to model the thermal properties of a fluid containing solid nanoparticles (nanofluid). The flexibility of molecular simulation allows us to consider the effects of particle mass, particle-particle and…
In this paper, we review and substantially develop the recently proposed "Microscopic Response Method", which has been devised to compute transport coefficients and especially associated temperature dependence in complex materials. The…
We study inelastic vibration-assisted charge transfer effects in two-site molecular junctions, focusing on signatures of vibrational anharmonicity on the electrical characteristics and the thermoelectric response of the junction. We…