[SY-I1] Multiscale Modelling of Graphene from Nano to Micron Scales
Invited
Over the last few years novel 2D materials and thin heteroepitaxial overlayers have attracted intense attention due to their unusual properties and important technological applications. Many properties such as thermal conductivity and electrical transport are intimately coupled to the large scale mechanical and structural properties of the materials whose modeling is a formidable challenge due to a wide span of scales involved. In this talk, I will review progress in structural multi-scale modeling of 2D materials and thin overlayers [1], and graphene in particular [2], based on the Phase Field Crystal (PFC) model combined with standard microscopic modeling methods (classical MD and Quantum DFT). The PFC framework allows one to reach diffusive time scales for structural relaxation of the materials at the atomic scale, which facilitates quantitative characterisation of domain walls, dislocations, grain boundaries, and strain-driven self-organisation up to almost micron length scales. This allows one to study e.g. thermal conduction and electrical transport in multi-grain systems [3]. References: 1. Elder et al., PRL vol. 108, 226102 (2012); PRB vol. 88, 075423 (2013); JCP 144, 174703 (2016). 2. Hirvonen et al., PRB 94, 035414 (2016). 3. Fan et al., PRB vol. 95, 144309 (2017); Hirvonen et al., Sci. Reps. 7, 4754 (2017); Azizi et al., Carbon 125, 384 (2017); Fan et al., Nano Lett. 7b1072 (2017).