Will Diamond Transform under Megabar Pressures?

M. T. Yin and Marvin L. Cohen

Phys. Rev. Lett. 50, 2006 – Published 20 June 1983

ABSTRACT

It is predicted that among the fcc, bcc, hcp, simple cubic, and $\beta$-tin phases, diamond will first transform to the simple cubic phase under a hydrostatic pressure of 23 Mbar. The absence of $p$ electrons in the core causes remarkably strong $s{p}^3$ bonding in diamond. This stabilizes diamond against the other five phases under high pressures. The study is carried out using ab initio pseudopotential theory within the local-density-functional formalism.

• Received 28 February 1983

DOI:https://doi.org/10.1103/PhysRevLett.50.2006

©1983 American Physical Society

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