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Structure, bonding, vibration and ideal strength of primitive-centered tetragonal boron nitride
Zhiping Li,Faming Gao
Physical Chemistry Chemical Physics Pub Date : 11/29/2011 00:00:00 , DOI:10.1039/C1CP22914A
Abstract

First-principle calculations of the structural, electronic, vibrational and mechanical properties of the primitive-centered tetragonal boron nitride (pct-BN) structure are performed. Results reveal that pct-BN is more energetically favorable than h-BN above the pressure of 8.8 GPa and dynamically stable at up to 120 GPa. Electronic bonding indicates that pct-BN possesses a covalent character with near-tetrahedral sp3-hybridized electronic states. Vibrational property calculations show that its characteristic sp3 Raman peaks are at 738 cm−1, 1032 cm−1 and 1155 cm−1. The mechanical failure mode of pct-BN is dominated by the shear type. The lowest peak stress of 43.1 GPa under (110) [1[1 with combining macron]0] shear sets an upper bound for its ideal strength. The calculated minimum hardness of pct-BN is greater than that of w-BN. Its average hardness approached that of c-BN, indicating that this novel BN allotrope is a potential superhard material.

Graphical abstract: Structure, bonding, vibration and ideal strength of primitive-centered tetragonal boron nitride
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