COMPUTATIONAL MATERIALS SCIENCE, vol.200, 2021 (Peer-Reviewed Journal)
Article / Article
COMPUTATIONAL MATERIALS SCIENCE
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Amorphous, Phase transformation, Polyamorphism, DLC, TRANSITIONS
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.