Atomistic simulations of graphite etching at realistic time scales.

ABSTRACT: Hydrogen-graphite interactions are relevant to a wide variety of applications, ranging from astrophysics to fusion devices and nano-electronics. In order to shed light on these interactions, atomistic simulation using Molecular Dynamics (MD) has been shown to be an invaluable tool. It suffers, however, from severe time-scale limitations. In this work we apply the recently developed Collective Variable-Driven Hyperdynamics (CVHD) method to hydrogen etching of graphite for varying inter-impact times up to a realistic value of 1 ms, which corresponds to a flux of ∼10²⁰ m^-2 s^-1. The results show that the erosion yield, hydrogen surface coverage and species distribution are significantly affected by the time between impacts. This can be explained by the higher p

SUBMITTER: Aussems DUB 

PROVIDER: S-EPMC5635421 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature