115 citations · 179 across the 12 of their papers we have counts for
12 papers
Thermal-response Functions and the Peierls-Boltzmann Equation for Second Sound and Phonon Hydrodynamics in Graphene
Antonio Martinez-Margolles, Patrick K. Schelling
We connect expressions for phonon phase-space distribution functions to microscopic physics of the evolution of heat waves. The role of interference effects that arise as a result…
Thermal response functions and second sound in graphene
Antonio Martinez Margolles, Patrick K. Schelling
The propagation of second sound, and more broadly the ballistic transport of heat, is of central importance in heat dissipation from electronic devices at very short length and tim…
Thermal response functions and second sound in single-layer hexagonal boron nitride
Patrick K. Schelling, Antonio Martinez Margolles, Logan Echazabal
Ballistic heat transport and second sound propagation in solids is of direct relevance in electronic and energy applications at short length scales and low temperatures. Measuremen…
Connection between partial pressure, volatility, and the Soret effect elucidated using simulations of non-ideal supercritical fluid mixtures
Brandon Fields, Patrick K. Schelling
Building on recent simulation work, it is demonstrated using molecular-dynamics (MD) simulations of two-component fluid mixtures that the chemical contribution to the Soret effect…
Physical mechanisms of the Soret effect in binary Lennard-Jones liquids elucidated with thermal-response calculations
Patrick K. Schelling
The Soret effect is the tendency of fluid mixtures to exhibit concentration gradients in the presence of a temperature gradient. Using molecular-dynamics simulation of two-componen…
Analysis of ballistic transport and resonance in the -Fermi-Pasta-Ulam-Tsingou model
Nathaniel Bohm, Patrick K. Schelling
Ballistic transport and resonance phenomena are elucidated in the one-dimensional -Fermi-Pasta-Ulam-Tsingou (FPUT) model using an approach of computing thermal response function…
Dissipation and adhesion hysteresis between (010) forsterite surfaces using molecular-dynamics simulation and the Jarzynski equality
Baochi Doan, Patrick K. Schelling
Dissipation and adhesion are important in many areas of materials science, including friction and lubrication, cold spray deposition, and micro-electromechanical systems (MEMS). An…
Resistivity size effect due to surface steps on ruthenium thin films computed with a realistic tight-binding model
W. E. Richardson, E. R. Mucciolo, P. K. Schelling
A realistic tight-binding model is developed and employed to elucidate the resistivity size effect due to steps on Ru thin films. The resistivity of two different film orientations…
Non-local linear-response functions for thermal transport computed with equilibrium molecular-dynamics simulation
Kevin Fernando, Patrick K. Schelling
We establish an approach to compute linear-response functions to elucidate heat waves and non-local thermal transport. The theory is able to describe the response of a system to ex…
Epitaxial metals for interconnects beyond Cu
Katayun Barmak, Sameer Ezzat, Ryan Gusle +13
The experimentally measured resistivity of Co(0001) and Ru(0001) single crystal thin films, grown on c-plane sapphire substrates, as a function of thickness is modeled using the se…
Dissipation and plastic deformation in collisions between metallic nanoparticles
William C. Tucker, Adrienne R. Dove, Patrick K. Schelling
Collisions between amorphous Fe nanoparticles were studied using molecular-dynamics simulation. For head-on collisions of nanoparticles with radii 1.4 nm, 5.2 nm, and $…
Towards More Accurate Molecular Dynamics Calculation of Thermal Conductivity. Case Study: GaN Bulk Crystals
X. W. Zhou, S. Aubry, R. E. Jones +2
Significant differences exist among literature for thermal conductivity of various systems computed using molecular dynamics simulation. In some cases, unphysical results, for exam…