ABSTRACT
The water-hexagonal boron nitride interface was investigated by molecular dynamics simulations. Since the properties of the interface change significantly with the interatomic potential, a new method for calibrating the solid-liquid interatomic potential is proposed based on the experimental energy of the interface. The result is markedly different from that given by Lorentz-Berthelot mixing for the Lennard-Jones parameters commonly used in the literature. Specifically, the extent of nanolayering and interfacial thermal resistivity is measured for several interatomic potentials, and the one calibrated by the proposed method gives the least thermal resistivity.
ABSTRACT
A new interlayer potential is developed for interlayer interactions of hexagonal boron nitride sheets, and its performance is compared with other potentials in the literature using molecular dynamics simulations. The proposed potential contains Coulombic and Lennard-Jones 6-12 terms, and is calibrated with recent experimental data including the hexagonal boron nitride interlayer distance and elastic constants. The potentials are evaluated by comparing the experimental and simulated values of interlayer distance, density, elastic constants, and thermal conductivity using non-equilibrium molecular dynamics. The proposed potential is found to be in reasonable agreement with experiments, and improves on earlier potentials in several respects. Simulated thermal conductivity values as a function of the number of layers and of temperature suggest that the proposed LJ 6-12 potential has the ability to predict some phonon behaviour during heat transport in the out-of-plane direction.
