Interface-mediated thermomechanical effects during high velocity impact between monocrystalline surfaces

TL;DR

This study uses molecular dynamics simulations to explore how surface structure, impact velocity, and orientation influence the thermomechanical response and impact resistance of monocrystalline copper surfaces during high velocity impacts.

Contribution

It provides new insights into nanoscale impact dynamics, dislocation nucleation, and the role of surface orientation in impact resistance and interface strength.

Findings

Dislocation loops nucleate at defective sites during impact.

Higher impact velocities lead to interface melting and increased heating.

Incommensurate impacts with grain boundaries show higher impact resistance.

Abstract

High velocity impact between crystalline surfaces is important for a range of material phenomena, yet a fundamental understanding of the effect of surface structure, energetics and kinetics on the underlying thermo-mechanical response remains elusive. Here, we employ non-equilibrium molecular dynamics (NEMD) simulations to describe the nanoscale dynamics of the high velocity impact between commensurate and incommensurate monocrystalline (001) copper surfaces. For impact velocities in the range 100-1200 m/s, the kinetic energy dissipation involves nucleation and emission of dislocation loops from defective sites within the rapidly forming interface, well below the bulk single-crystal yield point. At higher velocities, adiabatic dissipation occurs via plasticity-induced heating as the interface structurally melts following the impact. The adhesive strength of the reformed interface is controlled by the formation and nucleation of dislocations and point defects as they modify the interfacial energy relative to the deformed bulk. As confirmation, the excess interface energy decreases monotonically with increasing impact velocity. The relative crystal orientation of the surfaces equally important; the grain boundaries formed following incommensurate impact exhibit higher impact resistance, with smaller defect densities and interfacial enthalpies, suggesting an enhanced ability of the grain boundaries to absorb the non-equilibrium damage and therefore facilitate particle bonding. Our study highlights the key role played by the atomic-scale surface structure in determining the impact resistance and adhesion of crystalline surfaces.