2010/02/15 by Rustam Z. Khaliullin, Khaliullin, Rustam Z., Hagai Eshet +7
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #FOS: Physical sciences #High-pressure geophysics and materials #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Nuclear Physics and Applications #Statistical Mechanics (cond-mat.stat-mech)
paper · pdf · doi:10.48550/arxiv.1002.2910
openalex publication_date 2010/02/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.