Dresden 2020 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 64: Mechanical Properties: Plasticity, fracture, fatigue, wear - II

MM 64.3: Talk

Thursday, March 19, 2020, 18:00–18:15, IFW B

Multiscale quantum classical modelling of the interaction of crack systems with defects in diamond — •James Brixey and James Kermode — University of Warwick, Coventry, United Kingdom

Diamond is a material with many applications in industry and science, in particular for cutting and drilling. However, its brittle nature leads to catastrophic failure by fracture, and in order to reduce the probability of failure, it is important to understand as much about the atomic-scale details fracture as possible. Building on earlier work that found that individual boron impurities can form microscopic ridges in silicon, at certain crack speeds [Kermode et al, Nat. Comm (2013)], it is reasonable to postulate that single substitutional nitrogen in diamond might have interesting effects of a similar nature. In order to understand fracture of brittle materials, careful modelling of both the long-range stress field and the short-range bond breaking is required. To capture this, a multiscale (QMMM) model has been developed, using Density Functional Theory to accurately capture the activity far from equilibrium near the crack tip, whilst simultaneously capturing the elastic field interaction using an empirical interatomic potential. Preliminary results of our model will be presented, both for pure and defect containing diamond.