  The importance of many-body dispersion effects in layered materials subjected
to high external loads is evaluated. State-of-the-art many-body dispersion
density functional theory calculations performed for graphite, hexagonal boron
nitride, and their hetero-structures were used to fit the parameters of a
classical registry-dependent interlayer potential. Using the latter, we
performed extensive equilibrium molecular dynamics simulations and studied the
mechanical response of homogeneous and heterogeneous bulk models under
hydrostatic pressures up to 30 GPa. Comparison with experimental data
demonstrates that the reliability of the many-body dispersion model extends
deep into the sub-equilibrium regime. Friction simulations demonstrate the
importance of many-body dispersion effects for the accurate description of the
tribological properties of layered materials interfaces under high pressure.
