Atomistic Simulation-Based Cohesive Zone Law of Hydrogenated Grain Boundaries of Graphene

MSR Elapolu and A Tabarraei, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 17308-17319 (2020).

DOI: 10.1021/acs.jpcc.0c04122

The impact of hydrogenation on the fracture toughness and strength of grain boundaries in graphene are studied. Molecular dynamics (MD) modeling is used to extract the traction-separation laws of two high- angle symmetric grain boundaries. The MD modelings are conducted on two bicrystalline graphene sheets, while their grain boundaries are hydrogenated. The impacts of the adsorption site of the hydrogen atom, hydrogenation percentage, and temperature are studied. The results show that in general the hydrogenation of the grain boundaries leads to a reduction in both their strength and ductility. The adsorption site is an important factor for determining the level of the impact of hydrogenation on the fracture properties of the grain boundary. An increase in the temperature from 1 to 300 K reduces the strength of hydrogenated grain boundaries, whereas toughness increases initially and then decreases.

Return to Publications page