Mechanical and Tribological Properties of Layered Materials under High Pressure: Assessing the Importance of Many-Body Dispersion Effects

Wengen Ouyang, Ido Azuri, Davide Mandelli, Alexandre Tkatchenko, Leeor Kronik, Michael Urbakh, Oded Hod

Research output: Contribution to journalArticlepeer-review

Abstract

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 heterostructures 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 subequilibrium regime. Friction simulations demonstrate the importance of many-body dispersion effects for the accurate description of the tribological properties of layered material interfaces under high pressure.

Original languageEnglish
Pages (from-to)666-676
Number of pages11
JournalJournal of Chemical Theory and Computation
Volume16
Issue number1
DOIs
StatePublished - 14 Jan 2020

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