Multiscale Modeling of 2D Materials with the Phase-Field Crystal Model*

Novel 2D materials have unusual properties, many of which are coupled to their large scale mechanical and structural properties. Modeling is a formidable challenge due to a wide span of length and time scales. I will review recent progress in structural multiscale modeling of 2D materials and thin heteroepitaxial overlayers [1], and graphene and h-BN [2,3], based on the Phase Field Crystal (PFC) model combined with Molecular Dynamics and Quantum Density Functional Theory. The PFC model allows one to reach diffusive time scales at the atomic scale, which facilitates quantitative characterisation of domain walls, dislocations, grain boundaries, and strain-driven self-organisation up to micron length scales. This allows one to study e.g. thermal conduction and electrical transport in realistic multi-grain systems [3,4].
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[2] P. Hirvonen et al., Phys. Rev. B 94, 035414 (2016).
[3] H. Dong et al., Chem. Phys. Phys. Chem. 20, 4263 (2018).
[4] Z. Fan et al., Phys. Rev. B 95, 144309 (2017); Nano Lett. 7b172 (2017); K. Azizi et al., Carbon 125, 384 (2017).