Volume 100, Number 5, December 2012
|Number of page(s)||6|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||10 December 2012|
Is yne-diamond a super-hard material?
1 School of Physics and State Key Laboratory of Crystal Materials, Shandong University 27 Shanda South Street, Jinan 250100, China
2 College of Science and Technology, Shandong University of Traditional Chinese Medicine, College Town of Changqing District - Jinan 250355, China
Received: 13 September 2012
Accepted: 19 November 2012
Yne-diamond —a new carbon allotrope constructed by inserting two carbon atoms into the carbon-carbon bonds of diamond was expected to have super-hardness comparable to diamond because of the three-dimensional network of strong sp-sp3 and sp-sp bonds. However, from a theoretical point of view, this idea has never been validated carefully. Based on first-principles calculations, we present the first theoretical evidence that, in contrast to the early expectation, yne-diamond possesses low ideal tensile strength, low shear strength and small Pugh's modulus ratio, owning to the large void network in the covalent bond skeleton. Combined with a simple model, we predict that the yne-diamond family will not be a super-hard material family. This provides a new understanding of the mechanical properties of carbon allotropes containing sp-hybridized carbon atoms.
PACS: 62.20.Qp – Friction, tribology, and hardness / 64.60.My – Metastable phases / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
© EPLA, 2012
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