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First principles study on the structure and mechanical properties of hcp-C3 carbon bulk ring

Li Qing-Kun Sun Yi Zhou Yu Zeng Fan-Lin

First principles study on the structure and mechanical properties of hcp-C3 carbon bulk ring

Li Qing-Kun, Sun Yi, Zhou Yu, Zeng Fan-Lin
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Publishing process
  • Received Date:  26 April 2011
  • Accepted Date:  13 June 2011
  • Published Online:  05 February 2012

First principles study on the structure and mechanical properties of hcp-C3 carbon bulk ring

  • 1. Institute for Advanced Ceramics, Harbin Institute of Technology, Harbin 150001, China;
  • 2. The Department of Astronautics Science and Mechanics, Harbin Institute of Technology, Harbin 150001, China
Fund Project:  Project supported by the National Natural Science Foundation of China(Grant No. 11072067).

Abstract: For developing novel high strength materials, we study the crystal structures, electronic properties and mechanical properties of hcp-C3 carbon bulk rings based on the first principles method. Electronic structure analysis shows that the viable sp3 hybridization appears in this carbon allotrope. It caused the mechanical properties of the carbon bulk ring to exhibit strong orientation dependence. Along the [0001] orientation, the carbon bulk ring demonstrates an elastic modulus of 1033 GPa, a Tensile strength of 124.17 GPa, and a compressive strength of 381.83 GPa. Furthermore, along the [2110] orientation, the compressive strength reaches 458.34 GPa, which shows the excellent mechanical properties of hcp-C3 carbon bulk rings.

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