h-C63: A new hexagonal superhard metallic carbon allotrope

Publication date: December 2019Source: Results in Physics, Volume 15Author(s): Xuanmin Zhu, Haiyan Yan, Xinming Wang, Meiguang Zhang, Qun WeiAbstractCarbon is known to form a number of allotropes due to its ability to exist in different hybridizations. Here, based on first-principles calculations combined with crystal structure searching method, a new hexagonal carbon allotrope named h-C63 was proposed. The calculated elastic constants and phonon calculations confirm that h-C63 is dynamically and mechanically stable. We show that h-C63 is a potential superhard material with the hardness of 58.8 GPa, and electronic structure calculations show that this h-C63 is metallic.

Source: Results in Physics - October 23, 2019 Category: Physics Source Type: research