Low-temperature phase transformation from graphite to sp3 orthorhombic carbon

Jian Tao Wang, Changfeng Chen, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

227 Citations (Scopus)

Abstract

We identify by ab initio calculations an orthorhombic carbon polymorph in Pnma symmetry that has the lowest enthalpy among proposed cold-compressed graphite phases. This new phase contains alternating zigzag and armchair buckled carbon sheets transformed via a one-layer by three-layer slip mechanism. It has a wide indirect band gap and a large bulk modulus that are comparable to those of diamond. Its simulated x-ray diffraction pattern best matches the experimental data. Pressure plays a key role in lowering the kinetic barrier during the phase conversion process. These results provide a comprehensive understanding and an excellent account for experimental findings.

Original languageEnglish
Article number075501
JournalPhysical Review Letters
Volume106
Issue number7
DOIs
Publication statusPublished - 2011 Feb 16

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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