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Anisotropic In-Plane Phonon Transport in Ultrathin Silicon Membranes Guided by Nano-Surface-Resonators
Sanghamitra Neogi, Davide Donadio
Anisotropic phonon transport along different lattice directions of two-dimensional (2D) materials has been observed, however, the effect decreases with increasing the thickness bey…
Energy relaxation and thermal diffusion in IR pump-probe spectroscopy of hydrogen-bonded liquids
Riccardo Dettori, Michele Ceriotti, Johannes Hunger +2
Infrared pump-probe spectroscopy provides detailed information on the dynamics of hydrogen-bonded liquids. Due to dissipation of the absorbed pump pulse energy, also thermal equili…
Mn-Intercalated MoSe under pressure: electronic structure and vibrational characterization of a dilute magnetic semiconductor
Shunda Chen, Virginia L. Johnson, Davide Donadio +1
Intercalation offers a promising way to alter the physical properties of two-dimensional (2D) layered materials. Here we investigate the electronic and vibrational properties of 2D…
Influence of Boundaries and Thermostatting on Nonequilibrium Molecular Dynamics Simulations of Heat Conduction in Solids
Zhen Li, Shiyun Xiong, Charles Sievers +7
Nonequilibrium molecular dynamics (NEMD) has been extensively used to study thermal transport at various length scales in many materials. In this method, two local thermostats at d…
Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach
Leyla Isaeva, Giuseppe Barbalinardo, Davide Donadio +1
We introduce a novel approach to model heat transport in solids, based on the Green-Kubo theory of linear response. It naturally bridges the Boltzmann kinetic approach in crystals…
Strongly Tunable Anisotropic Thermal Transport in MoS2 by Strain and Lithium Intercalation: First--Principles Calculations
Shunda Chen, Aditya Sood, Eric Pop +2
The possibility of tuning the vibrational properties and the thermal conductivity of layered van der Waals materials either chemically or mechanically paves the way to significant…