Shear-induced diamondization of multilayer graphene structures: A computational study

Diamond is the hardest superhard material with excellent optoelectronic, thermomechanical, and electronic properties. Here, we have investigated the possibility of a new synthesis technique for diamane and diamond thin films from multilayer graphene at pressures far below the graphite -> diamond transformation pressure. We have used the Molecular Dynamics technique with reactive force fields. Our results demonstrate a significant reduction (by a factor of two) in the multilayer graphene -> diamond transformation stress upon using a combined shear and axial compression. The shear deformation in the multilayer graphene lowers the phase transformation energy barrier and plays the role of thermal fluctuations, which itself promotes the formation of diamond. We revealed a relatively weak temperature dependence of the transformation strain and stresses. The transformation stress vs. strain curve for the bulk graphite drops exponentially for finite temperatures. (C) 2020 Elsevier Ltd. All rights reserved.