Surface energy and relaxation in boron carbide (101-1) from first principles

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Abstract

Abstract The surface energy of the boron carbide polytype B11Cp(CBC) for planar separations along {101¯1} was determined to be 3.21 J/m2 via first-principles density-functional computations. Surface atomic relaxations are relatively large, thereby lowering the surface energy significantly. The icosahedra are not intact on the surface, i.e., severed polyhedra are the lowest energy surface configuration. Good agreement was found with an experimental average fracture surface energy.

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Beaudet, T. D., Smith, J. R., & Adams, J. W. (2015). Surface energy and relaxation in boron carbide (101-1) from first principles. Solid State Communications, 219, 43–47. https://doi.org/10.1016/j.ssc.2015.06.021

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