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arXiv · 1002.2910

Ab initio quality study of the graphite-diamond phase coexistence

Rustam Z. Khaliullin·Hagai Eshet·Thomas D. Kühne·Jörg Behler·Michele Parrinello
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Abstract

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.

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Rustam Z. Khaliullin, Hagai Eshet, Thomas D. Kühne, Jörg Behler, Michele Parrinello. 2010-04-20. Ab initio quality study of the graphite-diamond phase coexistence. https://arxiv.org/abs/1002.2910

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