There has been an increasing demand for materials with special thermal properties, whereas experimental discovery is high-cost and time-consuming. The emerging discipline 'Materials Informatics' is an effective approach that can accelerate materials development by combining material science and big data technique. Recently materials informatics has been applied to the design of novel materials such as thermal interface materials for heat-dissipation, and thermoelectric materials for power generation. This mini-review summarized the research progress on the applications of materials informatics for the thermal transport properties prediction and discovery of materials with special thermal properties, including optimal thermal conductivity, interfacial thermal conductance and thermoelectricity efficiency. In addition, some perspectives are given for the outlook of materials informatics in the field of thermal transport.
The ultra-low thermal conductivity of bulk polymers may be enhanced by combining them with high thermal conductivity materials such as carbon nanotubes. Different from random doping, we find that the aligned carbon nanotube-polyethylene composites has a high thermal conductivity by non-equilibrium molecular dynamics simulations. The analyses indicate that the aligned composite not only take advantage of the high thermal conduction of carbon nanotubes, but enhance thermal conduction of polyethylene chains.
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.
The application of low-dimensional materials for heat dissipation requires a comprehensive understanding of the thermal transport at the cross interface, which widely exists in various composite materials and electronic devices. In this work, we proposed an analytical model, named as cross interface model (CIM), to accurately reveal the essential mechanism of the two-dimensional thermal transport at the cross interface. The applicability of CIM is validated through the comparison of the analytical results with molecular dynamics simulations for a typical cross interface of two overlapped boron nitride nanoribbons. Besides, it is figured out that the factor η has important influence on the thermal transport besides the thermal resistance inside and between the materials, which is found to be determined by two dimensionless parameters from its expression. Our investigations deepen the understanding of the thermal transport at the cross interface and also facilitate to guide the applications of low-dimensional materials in thermal management.
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