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. 2016 Jul 4;7:12099. doi: 10.1038/ncomms12099

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Carbon diffusion through the nickel film and eventual segregation of nickel through diamond grain boundaries is highlighted through MD simulations: (a) initial configuration shows nickel film on two diamond grains, (b) heating up to 1,600 K for 50 ps indicates segregation of nickel atoms through the grain boundary, (c) at 100 ps one nickel atom diffuses all the way down to the bottom of diamond, (d) more nickel atoms segregate at 200 ps and top layer of diamond starts to graphitize, (e) indicates the formation of graphitic layer on top of nickel, and (f) top view depicts the formation of graphene rings. Carbon atoms are represented by dark grey colour, while nickel atoms by dark orange colour. Red oval highlights the grain boundary.