Hexagonal boron nitride (hBN) is an upcoming 2D material, with applications in electronic devices, tribology, and separation membranes. Herein, we utilize density-functional-theory-based <i>ab initio</i> molecular dynamics (MD) simulations and lattice dynamics calculations to develop a classical force field (FF) for modeling hBN. The FF predicts the crystal structure, elastic constants, and phonon dispersion relation of hBN with good accuracy, and exhibits remarkable agreement with the interlayer binding energy predicted by random phase approximation calculations. We demonstrate the importance of including Coulombic interactions but excluding 1-4 intrasheet interactions to obtain the correct phonon dispersion relation. We find that improper dihedrals do not modify the bulk mechanical properties and the extent of thermal vibrations in hBN, although they impact its flexural rigidity. Combining the FF with the accurate TIP4P/Ice water model yields excellent agreement with interaction energies predicted by quantum Monte Carlo calculations. Our FF should enable an accurate description of hBN interfaces in classical MD simulations aimed at mechanical and interfacial applications.

<i>Ab initio</i> molecular dynamics and lattice dynamics based force field for modeling hexagonal boron nitride in mechanical and interfacial applications

256th National Meeting (2018)

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Ab initio molecular dynamics and lattice dynamics based force field for modeling hexagonal boron nitride in mechanical and interfacial applications