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A general-purpose machine-learning force field for bulk and nanostructured phosphorus.


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.

SUBMITTER: Deringer VL 

PROVIDER: S-EPMC7596484 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature

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A general-purpose machine-learning force field for bulk and nanostructured phosphorus.

Deringer Volker L VL   Caro Miguel A MA   Csányi Gábor G  

Nature communications 20201029 1


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 exfoliat  ...[more]

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