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Comparative study of 9R and 12R hexagonal diamond by first-principles calculations

Qian Wang

School of Science, Xijing University, Xi’an 710071, P. R. China

E-mail Address: wangqian841002@163.com

Corresponding author.

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and

Quan Zhang

School of Microelectronics, Xidian University, Xi’an 710071, P. R. China

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https://doi.org/10.1142/S0217979218502119Cited by:2 (Source: Crossref)

Abstract

The structural and mechanical properties of 9R diamond and 12R diamond have been investigated by using the first-principles calculations. The elastic constants, bulk modulus and Young’s modulus at various pressures have been investigated. The elastic anisotropy under pressure from 0 to 100 GPa has been studied. From our calculations, we found that 9R diamond and 12R diamond have similar high elastic constants and elastic modulus as lonsdaleite and diamond. The detailed ideal strength calculations show that 9R diamond and 12R diamond are intrinsic superhard materials.

Keywords:

PACS: 63.20.dk, 62.20.-x, 31.15.ae

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