A new interlayer potential for hexagonal boron nitride

T Akiner and JK Mason and H Erturk, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 385401 (2016).

DOI: 10.1088/0953-8984/28/38/385401

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.

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