Large-scale molecular dynamics simulations of high energy cluster impact on diamond surface

Abstract

By using the molecular dynamics method, highly accelerated cluster impact on a diamond surface was simulated in order to investigate the surface erosion process. Accelerated argon or CO2 clusters (∼960 atoms, 100 keV/cluster) impacted on the (111) surface of diamond which consisted of more than 1 000 000 carbon atoms. A typical hemispherical crater appeared about 0.7 ps after the impact, and two or three-layered shockwaves were formed and propagated to certain directions, but the crater was immediately filled up with the fluidized hot carbon atoms due to the collective elastic recovery before the reflection of the shockwave. The impact energy of the cluster was at first transferred mainly as kinetic energy of the diamond surface in a short time, and the potential energy was activated later. The activated carbon and oxygen atoms from the impact cluster stimulated the evaporation from the diamond surface for the CO2 cluster impact while the evaporation seemed to be suppressed by the argon atoms themselves for the argon cluster impact.