Mechanics properties of Mono-layer Hexagonal Boron Nitride: Ab initio study

Details Mechanics properties of Mono-layer Hexagonal Boron Nitride: Ab initio study Mechanics properties of Mono-layer Hexagonal Boron Nitride: Ab initio study

2011-07-07

arxiv.org/abs/1107.1453v1

Comput. Mater. Sci. 56, 11 (2012)

Physics

Condensed Matter

Materials Science

14 pages,4 figures

Scientific paper

10.1016/j.commatsci.2011.12.029

We introduced a method to obtain the continuum description of the elastic properties of mono- layer h-BN through ab initio density functional theory. This thermodynamically rigorous contin- uum description of the elastic response is formulated by expanding the elastic strain energy density in a Taylor series in strain truncated after the fifth-order term. we obtained a total of fourteen nonzero independent elastic constants for the up to tenth-order tensor. We predicted the pressure dependent second-order elastic moduli. This continuum formulation is suitable for incorporation into the finite element method.

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