Abstract
Abstract Three novel three-dimensional orthorhombic carbon phases are proposed based on first-principles calculations in this work. These phases possess dynamic stability and mechanical stability and are theoretically more favorable in energy compared to most other carbon allotropes. The hardness levels of oP-C16, oP-C20, and oP-C24 are 47.5, 49.6, and 55.3 GPa, respectively, which are greater than those of T10, T18, and O12 carbon. In addition, although oP-C16, oP-C20, and oP-C24 are metals, their ideal shear strengths are also greater than those of common metals such as Cu, Fe, and Al. Due to p y electrons crossing the Fermi level, oP-C16, oP-C20, and oP-C24 show metallicity, and their charge densities of the band decomposition suggest that all the conductive directions of oP-C16, oP-C20, and oP-C24 are exhibited along the a- and b-axis, similar to C5.
Highlights
The rapid growth of computer performance and the abundance of various experimental data have led to the intensified exploration of new energy materials [1] and novel electronic information materials
Due to the extensive role and important influence of metal superhard carbon materials in the fields of industry, machinery, and aerospace, there is an urgent need for metal superhard carbon materials with excellent mechanical and electronic properties
Three superhard metal carbon materials are theoretically predicted and the results obtained show that these three carbon phases all have superhard metal characteristics and many advantageous properties, which are of great significance for enriching the gene pool of excellent materials and providing a solid theoretical basis for future experiments
Summary
The rapid growth of computer performance and the abundance of various experimental data have led to the intensified exploration of new energy materials [1] and novel electronic information materials. Due to the extensive role and important influence of metal superhard carbon materials in the fields of industry, machinery, and aerospace, there is an urgent need for metal superhard carbon materials with excellent mechanical and electronic properties. Despite theoretical predictions that carbon allotropes emerge in an endless stream, there are not many carbon materials that simultaneously exhibit metallic and superhard properties and enjoy favorable physical properties. Three superhard metal carbon materials are theoretically predicted and the results obtained show that these three carbon phases all have superhard metal characteristics and many advantageous properties, which are of great significance for enriching the gene pool of excellent materials and providing a solid theoretical basis for future experiments.
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