Abstract：
:Elemental phosphorus is attracting growing interest across fundamental and applied fields of research. However, atomistic simulations of phosphorus have remained an outstanding challenge. Here, we show that a universally applicable force field for phosphorus can be created by machine learning (ML) from a suitably chosen ensemble of quantum-mechanical results. Our model is fitted to density-functional theory plus many-body dispersion (DFT + MBD) data; its accuracy is demonstrated for the exfoliation of black and violet phosphorus (yielding monolayers of "phosphorene" and "hittorfene"); its transferability is shown for the transition between the molecular and network liquid phases. An application to a phosphorene nanoribbon on an experimentally relevant length scale exemplifies the power of accurate and flexible ML-driven force fields for next-generation materials modelling. The methodology promises new insights into phosphorus as well as other structurally complex, e.g., layered solids that are relevant in diverse areas of chemistry, physics, and materials science.
journal_name
Nat Communjournal_title
Nature communicationsauthors
Deringer VL,Caro MA,Csányi Gdoi
10.1038/s41467-020-19168-zsubject
Has Abstractpub_date
2020-10-29 00:00:00pages
5461issue
1issn
2041-1723pii
10.1038/s41467-020-19168-zjournal_volume
11pub_type
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