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Carbon is one of the most abundant elements found in nature, especially because it forms the cornerstone of life on earth. New research in the Journal of Diamonds and Related Materials considers three new superhard carbon allotropes.

Research: Three new orthogonal superhard metal carbon allotropes. Image Credit: Evannovostro/Shutterstock.com

One of the most fascinating and beneficial properties of carbon is that it can adapt to multiple bonding modes and can form up to four bonds with other elements (such as hydrogen, nitrogen, oxygen, and phosphorus) to produce a large number of different types of bond molecules.

Most notably, carbon can form a variety of allotropes, exist in a variety of different chemical forms, have different sizes and a variety of practical uses.

Some of the more common carbon allotropes include zero-dimensional fullerenes, one-dimensional carbon nanotubes, two-dimensional carbon sheets (such as graphene or graphyne), and three-dimensional carbon networks.

Each of these different allotropes exhibit specific physical and electrical properties. Their hardness varies greatly, ranging from super hard materials (such as diamond) to super soft materials (such as graphite).

The Samara Carbon Allotrope Database (SACADA) analyzes hundreds of carbon allotropes and classifies and characterizes them based on their conductivity, hardness, insulation, and other key properties.

One of the main benefits of the project stems from the importance of being able to predict and theorize the material properties of specific carbon allotropes, enabling researchers and engineers to better optimize and functionalize these properties according to the needs of the target application.

For example, superhard carbon allotropes have excellent potential in electronic applications that require operation in extremely high pressure environments.

With this in mind, a new study published in the journal Diamond & Related Materials proposes an improved method for predicting and developing superhard carbon allotropes, thereby developing a new P parameter for characterizing superhard carbon The hardness of the material. Hardness and low energy.

Researchers have proposed three superhard metal carbon allotropes: Fddd-C96, Ccca-C32 and Ibam-C48. Before systematic research and evaluation, these allotropes were developed through a combination of random sampling strategies, space groups, and graph theory (RG2) methods.

In this research, graph theory proved to be an ideal tool because it can be used to conceptualize and analyze the relationship between molecules and other objects in a structure.

More information about carbon: The rheology of graphene and carbon nanotube-enhanced PLA

This method involving advanced RG2 codes and first-principles calculations has been widely used to generate crystal structures with specific desired characteristics, including carbon allotropes. The use of first-principles calculations is particularly beneficial for this type of research, because these methods allow researchers to directly calculate the physical properties of allotropes based on the number of specific materials.

The initial parameters are set to ensure that any predicted structure adopts an orthorhombic crystal form with sp2-sp3 hybridization. The presence of sp3 hybridization is a good indication that the allotrope may exhibit high hardness, and the presence of sp2 hybridization provides the potential to provide a useful conductive path for the allotrope.

After confirming these parameters, the researchers used a lot of calculations to optimize the structure and related properties of the allotrope; for example, through the Vienna ab initio Simulation Package (VASP) using density functional theory and according to Perdew-Burke-Ernzerhof ( The PBE) function performs generalized gradient approximation.

They also used the projected enhanced wave method (with a cut-off energy of 900 eV) to help calculate the effect of structural optimization on the allotrope. The uniform k-point grid is used to sample the Brillouin zone with a reciprocal spatial resolution of 0.12 Å-1.

Throughout the research process, the convergence criteria of total energy and Hellmann-Feynman force components are defined as 1 × 10−5 eV/atom and 1 × 10−3 eV Å−1, respectively. The phonon dispersion curve is calculated using Phonopy-an open source package designed to perform phonon calculations at harmonic and quasi-harmonic levels.

The finite displacement method is also used, which is an advanced method based on Hellman-Feynman force, first-principles calculation of total energy, and dynamic matrix. Use the Nosé thermostat to perform first-principles molecular dynamics simulations in a normative (NVT) set.

In terms of hardness, Fddd-C96 is reported to rank third among all SACADA superhard metal carbon materials.

The hardness calculations of all three structures show that the hardness is greater than 40 GPa, and the study of their electrical properties confirms the metal abundance caused by sp2 hybridization; factors that make these materials ideal candidates for electronic devices used in high-pressure environments.

Although the development of superhard metal carbon allotropes is undoubtedly an advantageous and further step in an important contemporary research field, the impact of the development of innovative methods to conceptualize and characterize these through new parameters, advanced simulations and calculations is the same. Of, if not more, importance.

In addition to the development and characterization of superhard metal materials, this new method also provides the possibility to quickly screen for ineffective materials when dealing with large amounts of potentially awkward material data.

Q. Wei, H. Yuan, W. Tong, etc., three new orthogonal superhard metal carbon allotropes, diamond and related materials (2021), https://www.sciencedirect.com/science/article/ pii/S0925963521004945? Pass %3Dihub

Disclaimer: The views expressed here are those expressed by the author in a personal capacity, and do not necessarily represent the views of the owner and operator of this website, AZoM.com Limited T/A AZoNetwork. This disclaimer forms part of the terms and conditions of use of this website.

Adrian Brian Thompson is a freelance writer, educator and creative based in Todmorden, England. His diversified academic and industry background covers many fields from frontline youth and support work to marketing, website development, copy editing, event production and project management. Adrian has a master's degree in music industry studies and is currently studying for a doctorate in music (including politics and social sciences) at the University of Liverpool.

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