Insight into the elastic, electronic properties, anisotropy in elasticity of Manganese Borides

Add time:07/29/2019    Source:sciencedirect.com

The first principles method was used to investigate the elastic, electronic properties and anisotropy of Manganese Borides (Mn-B) compounds. The convex hull of formation enthalpy implies that Mn-B compounds exhibit the structural stability at ground state. According to Born criteria, Mn-B compounds are all mechanically stable. B4Mn exhibits the highest mechanical modulus (E and G) and theoretical hardness, implying that B4Mn is the potential super-hard material. The electronic properties explain why Mn-B compounds possess the high elastic moduli. Moreover, the elastic anisotropic indexes, three-dimensional constructing surfaces and projections of Young's modulus characterize the anisotropic elasticity of Mn-B compounds. Meanwhile, B4Mn3 exhibits the largest degree of anisotropy.

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