Ab initio study of the formation of transparent carbon under pressure

TL;DR

This study predicts a new transparent carbon allotrope, bct-Carbon, formed under pressure, with detailed transition pathways, structural properties, and potential applications in hardness and transparency.

Contribution

It introduces the bct-Carbon allotrope, analyzes its formation pathways from graphite, and compares its properties to diamond, providing insights into its synthesis and characteristics.

Findings

bct-Carbon has higher shear strength than diamond

Graphite transitions to bct-Carbon have the lowest activation barrier

bct-Carbon is transparent and hard enough to crack diamond

Abstract

A body-centered tetragonal carbon (bct-Carbon) allotrope has been predicted to be a transparent carbon polymorph obtained under pressure. The structural transition pathways from graphite to diamond, M-Carbon, and bct-Carbon are simulated and the lowest activation barrier is found for the graphite-bct transition. Furthermore, bct-Carbon has higher shear strength than diamond due to its perpendicular graphene-like structure. Our results provide a possible explanation for the formation of a transparent carbon allotrope via the cold compression of graphite. We also verify that this allotrope is hard enough to crack diamond.