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We study the mechanism of van der Waals(vdW)interactions on phonon transport in atomic scale,which would boost developments in heat management and energy conversion.Commonly,the vdW interactions are regarded as a hindrance in phonon transport.Here we propose that the vdW confinement can enhance phonon transport.Through molecular dynamics simulations,it is realized that the vdW confinement is able to make more than two-fold enhancement on thermal conductivity of both polyethylene single chain and graphene nanoribbon.The quantitative analyses of morphology,local vdW potential energy and dynamical properties are carried out to reveal the underlying physical mechanism.It is found that the confined vdW potential barriers reduce the atomic thermal displacement magnitudes,leading to less phonon scattering and facilitating thermal transport.Our study offers a new strategy to modulate the phonon transport. 相似文献
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Lattice Thermal Conductivity of MgSiO3 Perovskite and Post-Perovskite under Lower Mantle Conditions Calculated by Deep Potential Molecular Dynamics
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Lattice thermal conductivity(κlat) of MgSiO3 perovskite and post-perovskite is an important parameter for the thermal dynamics in the Earth.Here,we develop a deep potential of density functional theory quality under entire thermodynamic conditions in the lower mantle,and calculate the κlat by the Green-Kubo relation.Deep potential molecular dynamics captures full-order anharmonicity and considers ill-defined phonons in low-κlat materials ignored in the... 相似文献
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