https://doi.org/10.1016/j.actamat.2021.117055 Abstract: In nanocrystalline diamond thin films, the high grain boundary density and the associated grain boundary properties may dominate the overall material behavior. In the present work, we systematically investigate (111) twist grain boundaries in diamond carbon by using atomistic simulations with Tersoff-type potential. Our work reveals the relation between atomic scale grain boundary […]
blogs.unimelb.edu.au/materials-mechanics-modelling/2021/03/22/on-the-structure-of-111-twist-grain-boundaries-in-diamond-atomistic-simulations-with-tersoff-type-interatomic-potentials