Investigation on structural transitions of graphenes into diamond polymorphs at high pressure

Abstract

Modeling of structural transformations of graphenes under strong compression is performed by the density functional theory. It is found that the phase transitions of L6 graphene layers in diamond polymorphs should occur at pressures of ∼ 57-71 GPa, while some diamond polymorphs can be obtained of L4-8 graphene layers at 32-52 GPa. Also in this article, powder X-ray diffraction patterns of the «L4-8 graphite → LA10» phase transition were calculated.