n-Diamond : Dynamical stability of proposed structures

Baldissin, G and Bull, DJ ORCID: https://orcid.org/0000-0001-9406-2031 2013, 'n-Diamond : Dynamical stability of proposed structures' , Diamond and Related Materials, 34 , pp. 60-64.

PDF - Published Version Restricted to Repository staff only Download (313kB) | Request a copy

Abstract

A number of experimental works, mainly under extreme conditions, report a carbon phase with the same reflections as diamond but showing additional reflections that are forbidden for diamond. The crystal structure of this phase, called n-diamond by Hirai and Kondo (H. Hirai and K.-i. Kondo, Science 253 (1991) 772-774), remains unclear. By means of ab initio calculations based on density functional perturbation theory, the dynamical stability of the structures proposed to be n-diamond has been investigated up to a pressure of 30 GPa. According to the calculations, a tetragonal carbon allotrope, called glitter (M.J. Bucknum and R. Hoffman, J. Am. Chem. Soc. 116 (1994) 11456-11464), is the best candidate. The calculated electronic structure and bulk modulus of glitter are critically discussed.

Item Type:	Article
Schools:	Schools > School of Computing, Science and Engineering > Salford Innovation Research Centre
Journal or Publication Title:	Diamond and Related Materials
Publisher:	Elsevier
Refereed:	Yes
ISSN:	0925-9635
Related URLs:	Publication
Funders:	Engineering and Physical Sciences Research Council (EPSRC)
Depositing User:	DJ Bull
Date Deposited:	14 Jul 2015 16:02
Last Modified:	28 Aug 2021 18:49
URI:	http://usir.salford.ac.uk/id/eprint/33656

Actions (login required)

Edit record (repository staff only)