Research on the Elastic Property of Three New Superhard Materials

Abstract:

In this thesis, elastic properties of three BCN superhard materials with different structures are computed by using CASTEP software developed according to the first principles which are based on density functional theory (DFT) and plane wave method. CA-PZ of local density approximation (LDA) and PBE of generalized gradient approximation (GGA) are adopted to describe the exchange-correlation effect between electrons. The results are compared with other findings and c-BN data. Through analysis, it is found that the spatial anisotropy do exist in the Young's modulus of single crystals all three BCN compounds.

• Periodical: Applied Mechanics and Materials (Volume 302)
• Pages: 165-169
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.302.165
• Online since: February 2013
• Authors: Feng Li, Qun Hui, Jing Ao, Jin Wang, Chun Mei Li, Zhi Qian Chen
• Keywords: Elastic Property, First-Principles Theory, Superhard Material

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