Amorphous carbon (a-C) formed under energetic atom deposition and by cooling of a melt by MD simulations in a wide P,T-range is investigated. Simulations of a-C formation with atomic beam deposition reveal a sharp GLC-to-DLC transition with z=3.35. The average coordination number, z, depends on the depositing atom energy. Voronoi polyhedra of the 3-coordinated atoms changes dramatically in the vicinity of the transition while for the 4-coordinated atoms they are changing a few. The elastic moduli along with densities of states of electrons and phonons in the GLC and DLC states are investigated. Changes of a-C with temperature and pressure evolution and GLC-DLC transformations are studied. The map of isoconfigurational states on the (P,T)-plane shows regions of GLC and DLC phases stability.
@article{arxiv.cond-mat/0108518,
title = {Phase states in amorphous carbon},
author = {A. Bakai and Yu. Turkin and M. Fateev},
journal= {arXiv preprint arXiv:cond-mat/0108518},
year = {2007}
}