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Microscopic origins of the anomalous melting behaviour of high-pressure sodium
Hagai Eshet, Rustam Z. Khaliullin, Thomas D. Kühne +2
Recent experiments have shown that sodium, a prototype simple metal at ambient conditions, exhibits unexpected complexity under high pressure. One of the most puzzling phenomena in…
Nucleation mechanism for the direct graphite-to-diamond phase transition
Rustam Z. Khaliullin, Hagai Eshet, Thomas D. Kuhne +2
Graphite and diamond have comparable free energies, yet forming diamond from graphite is far from easy. In the absence of a catalyst, pressures that are significantly higher than t…
Ab initio quality study of the graphite-diamond phase coexistence
Rustam Z. Khaliullin, Hagai Eshet, Thomas D. Kühne +2
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…
Ab initio quality neural-network potential for sodium
Hagai Eshet, Rustam Z. Khaliullin, Thomas D. Kuhne +2
An interatomic potential for high-pressure high-temperature (HPHT) crystalline and liquid phases of sodium is created using a neural-network (NN) representation of the ab initio po…