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arXiv · 2204.03231

The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure

Xiaoyu Wang·Davide M Proserpio·Corey Oses·Cormac Toher·Stefano Curtarolo·Eva Zurek
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Abstract

A metallic covalently bonded carbon allotrope is predicted via first principles calculations. It is composed of an $sp^3$ carbon framework that acts as a diamond anvil cell by constraining the distance between parallel cis-polyacetylene chains. The distance between these $sp^2$ carbon atoms renders the phase metallic, and yields two well-nested nearly parallel bands that span the Fermi level. Calculations show that this phase is a conventional superconductor, with the motions of the $sp^2$ carbons being key contributors to the electron phonon coupling. The $sp^3$ carbon atoms impart superior mechanical properties, with a predicted Vickers hardness of 48~GPa. This phase, metastable at ambient conditions, could be made via cold compression of graphite to 40~GPa. A family of multifunctional materials with tunable superconducting and mechanical properties could be derived from this phase by varying the $sp^2$ versus $sp^3$ carbon content and by doping.

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Xiaoyu Wang, Davide M Proserpio, Corey Oses, Cormac Toher, Stefano Curtarolo, Eva Zurek. 2022-04-07. The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure. https://doi.org/10.1002/anie.202205129

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