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Article
Direct observation of ultrafast hydrogen bond strengthening in liquid water
Water is one of the most important, yet least understood, liquids in nature. Many anomalous properties of liquid water originate from its well-connected hydrogen bond network1, including unusually efficient vibra...
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Article
Phonon Scattering in Silicon by Multiple Morphological Defects: A Multiscale Analysis
Ideal thermoelectric materials should possess low thermal conductivity \(\kappa \) κ ...
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Article
SixGe1-x alloy as efficient phonon barrier in Ge/Si superlattices for thermoelectric applications
By means of atomistic simulations we study how thermal transport is affected by several chemical and morphological parameters in Ge/Si superlattices. We predict thermal conductivity as a function of the alloy...
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Article
Calculating thermal conductivity in a transient conduction regime: theory and implementation
We present a molecular dynamics method addressed to the calculation of the lattice thermal conductivity during the transient regime of approach to equilibrium from an initial condition of nonuniform temperatu...