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

DURANDURDU M.

COMPUTATIONAL MATERIALS SCIENCE, cilt.200, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 200
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1016/j.commatsci.2021.110822
  • Dergi Adı: COMPUTATIONAL MATERIALS SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Applied Science & Technology Source, Communication Abstracts, Computer & Applied Sciences, INSPEC, Metadex, Civil Engineering Abstracts
  • Anahtar Kelimeler: Amorphous, Phase transformation, Polyamorphism, DLC, TRANSITIONS
  • Abdullah Gül Üniversitesi Adresli: Evet

Özet

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.