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

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 analyse...

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Autores principales:	Xu Zhang, Hoang Nguyen, Jeffrey T. Paci, Subramanian K. R. S. Sankaranarayanan, Jose L. Mendoza-Cortes, Horacio D. Espinosa
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/66cdaba6ba7a4b70a40be14e87599a73
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spelling	oai:doaj.org-article:66cdaba6ba7a4b70a40be14e87599a732021-12-02T17:55:12ZMulti-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials10.1038/s41524-021-00573-x2057-3960https://doaj.org/article/66cdaba6ba7a4b70a40be14e87599a732021-07-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00573-xhttps://doaj.org/toc/2057-3960Abstract 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 MoSe2 as a case study, we demonstrate good reproducibility of training/screening properties and superior transferability. For MoSe2, 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.Xu ZhangHoang NguyenJeffrey T. PaciSubramanian K. R. S. SankaranarayananJose L. Mendoza-CortesHoracio D. EspinosaNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Xu Zhang Hoang Nguyen Jeffrey T. Paci Subramanian K. R. S. Sankaranarayanan Jose L. Mendoza-Cortes Horacio D. Espinosa Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials
description	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 MoSe2 as a case study, we demonstrate good reproducibility of training/screening properties and superior transferability. For MoSe2, 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.
format	article
author	Xu Zhang Hoang Nguyen Jeffrey T. Paci Subramanian K. R. S. Sankaranarayanan Jose L. Mendoza-Cortes Horacio D. Espinosa
author_facet	Xu Zhang Hoang Nguyen Jeffrey T. Paci Subramanian K. R. S. Sankaranarayanan Jose L. Mendoza-Cortes Horacio D. Espinosa
author_sort	Xu Zhang
title	Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials
title_short	Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials
title_full	Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials
title_fullStr	Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials
title_full_unstemmed	Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials
title_sort	multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/66cdaba6ba7a4b70a40be14e87599a73
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Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials

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