Atomically thin diamond has various industrial applications because of their extreme hardness and excellent thermal conductivity. In this study, 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 ‚Üí diamond transformation pressure using atomistic modeling approach. We have used the Molecular Dynamics technique with reactive force fields to study the formation mechanism of diamane. Our results demonstrate a drastic reduction (by a factor of two) in the graphite ‚Üí 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 weak temperature dependence of the transformation strain and stresses. The transformation stress vs. strain curve for the bulk graphite drops exponentially for finite temperatures. Therefore, our results support the proposition that shear strain plays an important role in graphite ‚Üí diamond phase transformation.

Study of shear-induced diamondization mechanism of multilayer graphene/graphitic structures

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