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

Qing Peng; Amir R. Zamiri; Suvranu De

doi:10.1016/j.commatsci.2011.12.029

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

Materials Science 2012-02-01 v1

Authors: Qing Peng , Amir R. Zamiri , Suvranu De

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Abstract

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.

Keywords

hexagonal boron nitride elasticity electronic structure of materials

Cite

@article{arxiv.1107.1453,
  title  = {Mechanics properties of Mono-layer Hexagonal Boron Nitride: Ab initio study},
  author = {Qing Peng and Amir R. Zamiri and Suvranu De},
  journal= {arXiv preprint arXiv:1107.1453},
  year   = {2012}
}

Comments

14 pages,4 figures

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