Abstract
Using first principles calculation, the structural and mechanical properties of β-BP3N6, which adopts an orthorhombic structure with space group Pna21 (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. β-BP3N6 shows strong resistance to volume change and hence a potential low compressible material. The Vickers hardness of β-BP3N6 was found to range between 49 and 51 GPa for different external pressures imposed on the crystal. These high values of Vickers hardness imply that β-BP3N6 is a potential superhard material.
Highlights
Hardness is an important property that determines many of the technological applications of materials.1 Design of materials based on the first principles approach, synthesis, and characterization of these materials are of great interest to both theoretical and experimental material scientists
We first benchmarked our study with previous theoretical studies on the lattice parameters, elastic constants, and bulk and shear moduli of hypothetical superhard carbon mononitride (Pnnm-CN).2. This compound adopts an orthorhombic crystal structure of space group Pnnm, and its Vickers hardness has been predicted to be above 60 GPa
Once satisfied with Pnnm-CN results, we went ahead to investigate the lattice parameters, elastic constants, bulk modulus, shear modulus, Poisson’s ratio, Young’s modulus, Vickers hardness, and mechanical stability of β-BP3N6 at different pressures. Both Pnnm-CN and β-BP3N6 adopt an orthorhombic structure with a dense network of covalent bonds, which are precursors for low compressibility
Summary
Hardness is an important property that determines many of the technological applications of materials. Design of materials based on the first principles approach, synthesis, and characterization of these materials are of great interest to both theoretical and experimental material scientists. We first benchmarked our study with previous theoretical studies on the lattice parameters, elastic constants, and bulk and shear moduli of hypothetical superhard carbon mononitride (Pnnm-CN).2 This compound adopts an orthorhombic crystal structure of space group Pnnm 58), and its Vickers hardness has been predicted to be above 60 GPa. Once satisfied with Pnnm-CN results, we went ahead to investigate the lattice parameters, elastic constants, bulk modulus, shear modulus, Poisson’s ratio, Young’s modulus, Vickers hardness, and mechanical stability of β-BP3N6 at different pressures. Once satisfied with Pnnm-CN results, we went ahead to investigate the lattice parameters, elastic constants, bulk modulus, shear modulus, Poisson’s ratio, Young’s modulus, Vickers hardness, and mechanical stability of β-BP3N6 at different pressures Both Pnnm-CN and β-BP3N6 adopt an orthorhombic structure with a dense network of covalent bonds, which are precursors for low compressibility.
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