A simplified methodology for the modeling of interfaces of elementary metals

Automated generation of reasonable atomic-level interface models, for example, at a grain boundary, is generally computationally intensive partly because of the three degrees of freedom in a rigid-body translation (RBT) of one side of the interface against the other. We propose an algorithm to obtai...

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Autores principales:	Yoyo Hinuma, Ichigaku Takigawa, Masanori Kohyama, Shingo Tanaka
Formato:	article
Lenguaje:	EN
Publicado:	AIP Publishing LLC 2021
Materias:	Physics QC1-999
Acceso en línea:	https://doaj.org/article/fe2f75aac10e4d938ddf403c4546eb2e
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spelling	oai:doaj.org-article:fe2f75aac10e4d938ddf403c4546eb2e2021-12-01T18:52:06ZA simplified methodology for the modeling of interfaces of elementary metals2158-322610.1063/5.0063715https://doaj.org/article/fe2f75aac10e4d938ddf403c4546eb2e2021-11-01T00:00:00Zhttp://dx.doi.org/10.1063/5.0063715https://doaj.org/toc/2158-3226Automated generation of reasonable atomic-level interface models, for example, at a grain boundary, is generally computationally intensive partly because of the three degrees of freedom in a rigid-body translation (RBT) of one side of the interface against the other. We propose an algorithm to obtain reasonable interface models using as few first-principles calculations as possible. The valence charge densities of two surface slabs constituting the interface are calculated using first-principles calculations. The surface charge densities are filtered with an exponential function using a parameter λ to obtain the reaction front. Models where the overlap of filtered charge densities between the two slabs takes a local maximum are adopted as initial models with desirable RBTs, which are then relaxed using first-principles calculations to obtain a reasonable interface model. The proposed algorithm successfully generated reasonable initial models for three out of three orientations in 75% of homointerfaces of body-centered cubic, face-centered cubic, and hexagonal close-packed non-magnetic elementary metals. For the Al {001} Σ5 twist grain boundary, the present algorithm also reproduced γ-surface features of RBTs showing correct displacement shift complete lattice periodicity. Further modifications and improvements to this method are expected to accelerate automated interface model generation from a previously unexplored approach.Yoyo HinumaIchigaku TakigawaMasanori KohyamaShingo TanakaAIP Publishing LLCarticlePhysicsQC1-999ENAIP Advances, Vol 11, Iss 11, Pp 115020-115020-13 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Physics QC1-999
spellingShingle	Physics QC1-999 Yoyo Hinuma Ichigaku Takigawa Masanori Kohyama Shingo Tanaka A simplified methodology for the modeling of interfaces of elementary metals
description	Automated generation of reasonable atomic-level interface models, for example, at a grain boundary, is generally computationally intensive partly because of the three degrees of freedom in a rigid-body translation (RBT) of one side of the interface against the other. We propose an algorithm to obtain reasonable interface models using as few first-principles calculations as possible. The valence charge densities of two surface slabs constituting the interface are calculated using first-principles calculations. The surface charge densities are filtered with an exponential function using a parameter λ to obtain the reaction front. Models where the overlap of filtered charge densities between the two slabs takes a local maximum are adopted as initial models with desirable RBTs, which are then relaxed using first-principles calculations to obtain a reasonable interface model. The proposed algorithm successfully generated reasonable initial models for three out of three orientations in 75% of homointerfaces of body-centered cubic, face-centered cubic, and hexagonal close-packed non-magnetic elementary metals. For the Al {001} Σ5 twist grain boundary, the present algorithm also reproduced γ-surface features of RBTs showing correct displacement shift complete lattice periodicity. Further modifications and improvements to this method are expected to accelerate automated interface model generation from a previously unexplored approach.
format	article
author	Yoyo Hinuma Ichigaku Takigawa Masanori Kohyama Shingo Tanaka
author_facet	Yoyo Hinuma Ichigaku Takigawa Masanori Kohyama Shingo Tanaka
author_sort	Yoyo Hinuma
title	A simplified methodology for the modeling of interfaces of elementary metals
title_short	A simplified methodology for the modeling of interfaces of elementary metals
title_full	A simplified methodology for the modeling of interfaces of elementary metals
title_fullStr	A simplified methodology for the modeling of interfaces of elementary metals
title_full_unstemmed	A simplified methodology for the modeling of interfaces of elementary metals
title_sort	simplified methodology for the modeling of interfaces of elementary metals
publisher	AIP Publishing LLC
publishDate	2021
url	https://doaj.org/article/fe2f75aac10e4d938ddf403c4546eb2e
work_keys_str_mv	AT yoyohinuma asimplifiedmethodologyforthemodelingofinterfacesofelementarymetals AT ichigakutakigawa asimplifiedmethodologyforthemodelingofinterfacesofelementarymetals AT masanorikohyama asimplifiedmethodologyforthemodelingofinterfacesofelementarymetals AT shingotanaka asimplifiedmethodologyforthemodelingofinterfacesofelementarymetals AT yoyohinuma simplifiedmethodologyforthemodelingofinterfacesofelementarymetals AT ichigakutakigawa simplifiedmethodologyforthemodelingofinterfacesofelementarymetals AT masanorikohyama simplifiedmethodologyforthemodelingofinterfacesofelementarymetals AT shingotanaka simplifiedmethodologyforthemodelingofinterfacesofelementarymetals
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A simplified methodology for the modeling of interfaces of elementary metals

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