Low compressible BP${}_3$N${}_6$

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.

arXiv comment6 pages, 1 figure

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