Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials

Zhang, Xu; Nguyen, Hoang; Paci, Jeffrey T.; Sankaranarayanan, Subramanian K. R. S.; Mendoza-Cortes, Jose L.; Espinosa, Horacio D.

doi:10.1038/s41524-021-00573-x

Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials

Journal Article · Wed Jul 21 00:00:00 EDT 2021 · npj Computational Materials

DOI:https://doi.org/10.1038/s41524-021-00573-x· OSTI ID:1808896

Zhang, Xu; Nguyen, Hoang; ; Sankaranarayanan, Subramanian K. R. S.; ;

Abstract

This investigation presents a generally applicable framework for parameterizing interatomic potentials to accurately capture large deformation pathways. It incorporates a multi-objective genetic algorithm, training and screening property sets, and correlation and principal component analyses. The framework enables iterative definition of properties in the training and screening sets, guided by correlation relationships between properties, aiming to achieve optimal parametrizations for properties of interest. Specifically, the performance of increasingly complex potentials, Buckingham, Stillinger-Weber, Tersoff, and modified reactive empirical bond-order potentials are compared. Using MoSe ₂ as a case study, we demonstrate good reproducibility of training/screening properties and superior transferability. For MoSe ₂ , the best performance is achieved using the Tersoff potential, which is ascribed to its apparent higher flexibility embedded in its functional form. These results should facilitate the selection and parametrization of interatomic potentials for exploring mechanical and phononic properties of a large library of two-dimensional and bulk materials.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1808896

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 7; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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