Formation of a Very High-Density Amorphous Phase of Carbon and Its Crystallization into a Simple Cubic Structure at High Pressure

Durandurdu, M.2022-02-162022-02-16202120210927-0256https://doi.org/10.1016/j.commatsci.2021.110822We 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. © 2021 Elsevier B.V., All rights reserved.eninfo:eu-repo/semantics/closedAccessAmorphousPhase TransformationPolyamorphismFormation of a Very High-Density Amorphous Phase of Carbon and Its Crystallization into a Simple Cubic Structure at High PressureArticle10.1016/j.commatsci.2021.1108222-s2.0-85113517094