Metastability relationship between two- and three-dimensional crystal structures: a case study of the Cu-based compounds

Abstract Some of the three-dimensional (3D) crystal structures are constructed by stacking two-dimensional (2D) layers. To study whether this geometric concept, i.e., using 2D layers as building blocks for 3D structures, can be applied to computational materials design, we theoretically investigate...

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Autor principal:	Shota Ono
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/5459699adefd4c93bd195ef931466053
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spelling	oai:doaj.org-article:5459699adefd4c93bd195ef9314660532021-12-02T15:33:01ZMetastability relationship between two- and three-dimensional crystal structures: a case study of the Cu-based compounds10.1038/s41598-021-94034-62045-2322https://doaj.org/article/5459699adefd4c93bd195ef9314660532021-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-94034-6https://doaj.org/toc/2045-2322Abstract Some of the three-dimensional (3D) crystal structures are constructed by stacking two-dimensional (2D) layers. To study whether this geometric concept, i.e., using 2D layers as building blocks for 3D structures, can be applied to computational materials design, we theoretically investigate the dynamical stability of copper-based compounds CuX (a metallic element X) in the B $$_h$$ h and L1 $$_1$$ 1 structures constructed from the buckled honeycomb (BHC) structure and in the B2 and L1 $$_0$$ 0 structures constructed from the buckled square (BSQ) structure. We demonstrate that (i) if CuX in the BHC structure is dynamically stable, those in the B $$_h$$ h and L1 $$_1$$ 1 structures are also stable. Using molecular dynamics simulations, we particularly show that CuAu in the B $$_h$$ h and L1 $$_1$$ 1 structures withstand temperatures as high as 1000 K. Although the interrelationship of the metastability between the BSQ and the 3D structures (B2 and L1 $$_0$$ 0 ) is not clear, we find that (ii) if CuX in the B2 (L1 $$_0$$ 0 ) structure is dynamically stable, that in the L1 $$_0$$ 0 (B2) is unstable. This is rationalized by the tetragonal Bain path calculations.Shota OnoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Shota Ono Metastability relationship between two- and three-dimensional crystal structures: a case study of the Cu-based compounds
description	Abstract Some of the three-dimensional (3D) crystal structures are constructed by stacking two-dimensional (2D) layers. To study whether this geometric concept, i.e., using 2D layers as building blocks for 3D structures, can be applied to computational materials design, we theoretically investigate the dynamical stability of copper-based compounds CuX (a metallic element X) in the B $$_h$$ h and L1 $$_1$$ 1 structures constructed from the buckled honeycomb (BHC) structure and in the B2 and L1 $$_0$$ 0 structures constructed from the buckled square (BSQ) structure. We demonstrate that (i) if CuX in the BHC structure is dynamically stable, those in the B $$_h$$ h and L1 $$_1$$ 1 structures are also stable. Using molecular dynamics simulations, we particularly show that CuAu in the B $$_h$$ h and L1 $$_1$$ 1 structures withstand temperatures as high as 1000 K. Although the interrelationship of the metastability between the BSQ and the 3D structures (B2 and L1 $$_0$$ 0 ) is not clear, we find that (ii) if CuX in the B2 (L1 $$_0$$ 0 ) structure is dynamically stable, that in the L1 $$_0$$ 0 (B2) is unstable. This is rationalized by the tetragonal Bain path calculations.
format	article
author	Shota Ono
author_facet	Shota Ono
author_sort	Shota Ono
title	Metastability relationship between two- and three-dimensional crystal structures: a case study of the Cu-based compounds
title_short	Metastability relationship between two- and three-dimensional crystal structures: a case study of the Cu-based compounds
title_full	Metastability relationship between two- and three-dimensional crystal structures: a case study of the Cu-based compounds
title_fullStr	Metastability relationship between two- and three-dimensional crystal structures: a case study of the Cu-based compounds
title_full_unstemmed	Metastability relationship between two- and three-dimensional crystal structures: a case study of the Cu-based compounds
title_sort	metastability relationship between two- and three-dimensional crystal structures: a case study of the cu-based compounds
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/5459699adefd4c93bd195ef931466053
work_keys_str_mv	AT shotaono metastabilityrelationshipbetweentwoandthreedimensionalcrystalstructuresacasestudyofthecubasedcompounds
_version_	1718387142116245504

Metastability relationship between two- and three-dimensional crystal structures: a case study of the Cu-based compounds

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