An Atomistic-Based Nonlinear Plate Theory for Hexagonal Boron Nitride

Through the continuity of the DREIDING force field, we propose, for the first time, the finite-deformation plate theory for the single-layer hexagonal boron nitride (h-BN) to clarify the atomic source of the structure against deformations. Divergent from the classical Föppl-von Karman plate theory,...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Kun Huang, Jiye Wu, Yajun Yin
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	hexagonal boron nitride graphene DREIDING force field Föppl-von Karman plate theory Gaussian curvature Yakobson paradox Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/ecca892662014b7d913fd7f82acfe3a6
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:ecca892662014b7d913fd7f82acfe3a6
record_format	dspace
spelling	oai:doaj.org-article:ecca892662014b7d913fd7f82acfe3a62021-11-25T18:32:35ZAn Atomistic-Based Nonlinear Plate Theory for Hexagonal Boron Nitride10.3390/nano111131132079-4991https://doaj.org/article/ecca892662014b7d913fd7f82acfe3a62021-11-01T00:00:00Zhttps://www.mdpi.com/2079-4991/11/11/3113https://doaj.org/toc/2079-4991Through the continuity of the DREIDING force field, we propose, for the first time, the finite-deformation plate theory for the single-layer hexagonal boron nitride (h-BN) to clarify the atomic source of the structure against deformations. Divergent from the classical Föppl-von Karman plate theory, our new theory shows that h-BN’s two in-plane mechanical parameters are independent of two out-of-plane mechanical parameters. The new theory reveals the relationships between the h-BN’s elastic rigidities and the atomic force field: (1) two in-plane elastic rigidities come from the bond stretching and the bond angle bending; (2) the bending rigidity comes from the inversion angle and the dihedral angle torsion; (3) the Gaussian rigidity only comes from the dihedral angle torsion. Mechanical parameters obtained by our theory align with atomic calculations. The new theory proves that two four-body terms in the DREIDING force field are necessary to model the h-BN’s mechanical properties. Overall, our theory establishes a foundation to apply the classical plate theory on the h-BN, and the approach in this paper is heuristic in modelling the mechanical properties of the other two-dimensional nanostructures.Kun HuangJiye WuYajun YinMDPI AGarticlehexagonal boron nitridegrapheneDREIDING force fieldFöppl-von Karman plate theoryGaussian curvatureYakobson paradoxChemistryQD1-999ENNanomaterials, Vol 11, Iss 3113, p 3113 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	hexagonal boron nitride graphene DREIDING force field Föppl-von Karman plate theory Gaussian curvature Yakobson paradox Chemistry QD1-999
spellingShingle	hexagonal boron nitride graphene DREIDING force field Föppl-von Karman plate theory Gaussian curvature Yakobson paradox Chemistry QD1-999 Kun Huang Jiye Wu Yajun Yin An Atomistic-Based Nonlinear Plate Theory for Hexagonal Boron Nitride
description	Through the continuity of the DREIDING force field, we propose, for the first time, the finite-deformation plate theory for the single-layer hexagonal boron nitride (h-BN) to clarify the atomic source of the structure against deformations. Divergent from the classical Föppl-von Karman plate theory, our new theory shows that h-BN’s two in-plane mechanical parameters are independent of two out-of-plane mechanical parameters. The new theory reveals the relationships between the h-BN’s elastic rigidities and the atomic force field: (1) two in-plane elastic rigidities come from the bond stretching and the bond angle bending; (2) the bending rigidity comes from the inversion angle and the dihedral angle torsion; (3) the Gaussian rigidity only comes from the dihedral angle torsion. Mechanical parameters obtained by our theory align with atomic calculations. The new theory proves that two four-body terms in the DREIDING force field are necessary to model the h-BN’s mechanical properties. Overall, our theory establishes a foundation to apply the classical plate theory on the h-BN, and the approach in this paper is heuristic in modelling the mechanical properties of the other two-dimensional nanostructures.
format	article
author	Kun Huang Jiye Wu Yajun Yin
author_facet	Kun Huang Jiye Wu Yajun Yin
author_sort	Kun Huang
title	An Atomistic-Based Nonlinear Plate Theory for Hexagonal Boron Nitride
title_short	An Atomistic-Based Nonlinear Plate Theory for Hexagonal Boron Nitride
title_full	An Atomistic-Based Nonlinear Plate Theory for Hexagonal Boron Nitride
title_fullStr	An Atomistic-Based Nonlinear Plate Theory for Hexagonal Boron Nitride
title_full_unstemmed	An Atomistic-Based Nonlinear Plate Theory for Hexagonal Boron Nitride
title_sort	atomistic-based nonlinear plate theory for hexagonal boron nitride
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/ecca892662014b7d913fd7f82acfe3a6
work_keys_str_mv	AT kunhuang anatomisticbasednonlinearplatetheoryforhexagonalboronnitride AT jiyewu anatomisticbasednonlinearplatetheoryforhexagonalboronnitride AT yajunyin anatomisticbasednonlinearplatetheoryforhexagonalboronnitride AT kunhuang atomisticbasednonlinearplatetheoryforhexagonalboronnitride AT jiyewu atomisticbasednonlinearplatetheoryforhexagonalboronnitride AT yajunyin atomisticbasednonlinearplatetheoryforhexagonalboronnitride
_version_	1718411052024070144

An Atomistic-Based Nonlinear Plate Theory for Hexagonal Boron Nitride

Ejemplares similares