Related papers: A New Formalism for Calculating Modal Contribution…
First-principles scattering calculations are used to investigate spin transport through interfaces between diffusive nonmagnetic metals where the symmetry lowering leads to an enhancement of the effect of spin-orbit coupling (SOC) and to a…
In this article, we compare the results of non-equilibrium (NEMD) and equilibrium (EMD) molecular dynamics methods to compute the thermal conductance at the interface between solids. We propose to probe the thermal conductance using…
Recent molecular dynamics simulation methods have enabled thermal conductivity of bulk materials to be estimated. In these simulations, periodic boundary conditions are used to extend the system dimensions to the thermodynamic limit. Such a…
Tuning interfacial thermal conductance has been a key task for the thermal management of nanoelectronic devices. Here, it is studied how the interfacial thermal conductance is great influenced by modulating the mass distribution of the…
We numerically investigate thermal transport at solid-solid interfaces with graded intermediate layers whose masses vary exponentially from one side to the other. Using Non-Equilibrium Green's Function and Non-Equilibrium Molecular Dynamics…
The thermal transport across inorganic/organic interfaces attracts interest for both academic and industry due to its widely applications in flexible electronics etc. Here, the interfacial thermal conductance of inorganic/organic interfaces…
In this work we present a molecular dynamics investigation of thermal transport in a silica-gallium nitride nanocomposite. A surprising enhancement of the thermal conductivity for crystalline volume fractions larger than 5% is found, which…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
Motivated by a stochastic differential equation describing the dynamics of interfaces, we study the bifurcation behavior of a more general class of such equations. These equations are characterized by a 2-dimensional phase space (describing…
We reveal the intricate impact of nonlinearity and disorder on the thermal conductivity of acoustic chains. Disorder induces mobility edges and allows to control the amount of extended modes which are the ballistic channels for energy…
Amorphous alumina is employed ubiquitously as a high-dielectric-constant material in electronics, and its thermal-transport properties are of key relevance for heat management in electronic chips and devices. Experiments show that the…
Amorphous materials are also distinguished from crystals by their thermal properties. The structural disorder seems to be responsible both for a significant increase in heat capacity compared to crystals of the same composition, but also…
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…
Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…
We study the nonlinear interfacial thermal transport across atomic junctions by the quantum self-consistent mean field (QSCMF) theory based on nonequilibrium Green's function approach; the QSCMF theory we propose is very precise and matches…
We investigate the anharmonic phonon scattering across a weakly interacting interface by developing a quantum mechanics-based theory. We find that the contribution from anharmonic three-phonon scatterings to interfacial thermal conductance…
Detailed understanding of vibrational heat transfer mechanisms between solids is essential for the efficient thermal engineering and control of nanomaterials. We investigate the frequency dependence of anharmonic scattering and interfacial…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…
Non-equilibrium molecular dynamics (NEMD) simulations were performed on Au-SAM (self-assembly monolayer)-Au junctions to study the thermal energy transport across the junctions. Thermal conductance of the Au-SAM interfaces was calculated.…