Formation of a very high-density amorphous phase of carbon and its crystallization into a simple cubic structure at high pressure

Abstract

We report a direct computational evidence of a two-step transformation sequence for tetrahedral amorphous carbon (ta-C) with increasing pressure. First, ta-C gradually transforms into a very high-density amorphous phase (VHDA) phase. Second, the VDHA phase converts into a simple cubic (SC) crystal. The structural defects formed during the high-pressure treatment play important roles for the formation and stabilization of the SC structure, rather than favorable the SC4 crystal. These phase transformations are reversible.