English

Constitutive modeling of some 2D crystals: graphene, hexagonal BN, MoS$_2$, WSe$_2$ and NbSe$_2$

Materials Science 2018-01-17 v1

Abstract

We lay down a nonlinear elastic constitutive framework for the modeling of some 2D crystals of current interest. The 2D crystals we treat are graphene, hexagonal boron nitride and some metal dichalcogenides: molybdenium disulfide (MoS2_2), tungsten selenium (WSe2_2), and niobium diselenide (NbSe2_2). We first find their arithmetic symmetries by using the theory of monoatomic and diatomic 2-nets. Then, by confinement to weak transformation neighbourhoods and by applying the Cauchy-Born rule we are able to use the symmetries continuum mechanics utilizes: geometric symmetries. We give the complete and irreducible representation for energies depending on an in-plane measure, the curvature tensor and the shift vector. This is done for the symmetry hierarchies that describe how symmetry changes at the continuum level: C6νC2νC1\mathcal C_{6 \nu} \rightarrow \mathcal C_{2 \nu} \rightarrow \mathcal C_1 for monoatomic 2-nets and C6νC1νC1\mathcal C_{6 \nu} \rightarrow \mathcal C_{1 \nu} \rightarrow \mathcal C_1 for diatomic two nets. Having these energies at hand we are able to evaluate stresses and couple stresses for each symmetry regime.

Keywords

Cite

@article{arxiv.1801.05050,
  title  = {Constitutive modeling of some 2D crystals: graphene, hexagonal BN, MoS$_2$, WSe$_2$ and NbSe$_2$},
  author = {D. Sfyris and G. I. Sfyris and C. Galiotis},
  journal= {arXiv preprint arXiv:1801.05050},
  year   = {2018}
}

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