An interatomic potential for the diamond and graphite phases of carbon has been created using a neural-network (NN) representation of the ab initio potential energy surface. The NN potential combines the accuracy of a first-principle description of both phases with the efficiency of empirical force fields and allows one to perform, for the first time, a molecular dynamics study, of ab initio quality, of the thermodynamics of graphite-diamond coexistence. Good agreement between the experimental and calculated coexistence curves is achieved if nuclear quantum effects are included in the simulation.
Cite
@article{arxiv.1002.2910,
title = {Ab initio quality study of the graphite-diamond phase coexistence},
author = {Rustam Z. Khaliullin and Hagai Eshet and Thomas D. Kühne and Jörg Behler and Michele Parrinello},
journal= {arXiv preprint arXiv:1002.2910},
year = {2010}
}