what

DIAMOND TURNS TO GRAPHITE

initial state

2DV
Upper figures
2Saada
3DV
from DeVita et al
3Saada
4DV
lower ones Saada et al
4Saada

  • Nano scaled D sample. Abinitio calculation (De Vita et al) - stages of transformation to graphite by surface graphitization.

  • Groups using classical potentials failed to reproduce this. We used Tersoff potentials BUT were very careful with equilibration in a simulated annealing type of relaxation.(Doctoral thesis of D. Saada, co-supervised by R. Kalish, PRB 2000).

  • (Upper right) Initial sample. Upper left - our rendition of DeVita coordinates. Lower left - our results. NOTE the similar graphitization from the SURFACE as bonds break first between the bulk and the upper and lower surfaces. [BACK]