Low compressible BP$_3$N$_6$

TL;DR

This study uses first principles calculations to analyze the structural and mechanical properties of BP$_3$N$_6$, revealing its potential as a low compressible and superhard material under various pressures.

Contribution

The paper provides the first detailed computational analysis of BP$_3$N$_6$'s properties, highlighting its stability, low compressibility, and superhardness at different pressures.

Findings

BP$_3$N$_6$ is mechanically stable at pressures 0, 20, and 42.4 GPa.

BP$_3$N$_6$ exhibits high Vicker's hardness (49-51 GPa).

BP$_3$N$_6$ shows strong resistance to volume change, indicating low compressibility.

Abstract

Using first principles calculation, the structural and mechanical properties of BP$_3$N$_6$ which adopts an orthorhombic structure with space group Pna2$_1$ (no. 33), were determined at three different pressure values (0, 20 and 42.4~GPa). The nine independent elastic constants meet all necessary and sufficient conditions for mechanical stability criteria for an orthorhombic crystal. BP$_3$N$_6$ show strong resistance to volume change hence a potential low compressible material. The Vicker's hardness of BP$_3$N$_6$ was found to range between 49-51~GPa for different external pressures imposed on the crystal. These high values of Vicker's hardness implies that BP$_3$N$_6$ is a potential superhard material.