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arXiv · 1909.08879

Low compressible BP$_3$N$_6$

George S. Manyali·James Sifuna
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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.

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George S. Manyali, James Sifuna. 2019-09-20. Low compressible BP$_3$N$_6$. https://doi.org/10.1063/1.5129268

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