Molecular dynamics simulation of high-speed loading of 2D boron nitride

I.A. Shepelev ORCID logo , S.V. Dmitriev, E.A. Korznikova show affiliations and emails
Received: 04 December 2020; Revised: 14 December 2020; Accepted: 16 December 2020
Citation: I.A. Shepelev, S.V. Dmitriev, E.A. Korznikova. Molecular dynamics simulation of high-speed loading of 2D boron nitride. Lett. Mater., 2021, 11(1) 79-83


Schematic representation of boron nitride composed of nitrogen (red) and boron (blue) atoms.The purpose of this work is to carry out a thorough analysis of fine structural parameters and energy scattering channels in a hexagonal boron nitride lattice subjected to shock loading. This external influence leads to the formation of a shock wave in the material. It has been shown that shock waves can be initiated by giving an initial pulse to a single atomic row in the direction normal to that row. At the same time, such initial conditions do not correspond to the stable shock wave profile, but it is formed after a sufficiently short transition period of about 0.1 ps. It has been shown that shock waves in the material under study can propagate only in the two crystallographic directions, namely zigzag and armchair directions. In all the cases, the shock waves travel faster than the speed of sound in the studied material. Mechanisms of shock wave propagation have been investigated. We have revealed that propagation of the shock wave in the zigzag direction is associated with smallest energy losses. We discover that the major mechanisms of energy dissipation in the material during shock wave propagation are the bond length and the bond angle oscillations.

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