High-throughput systematic topological generation of low-energy carbon allotropes

Abstract The search for new materials requires effective methods for scanning the space of atomic configurations, in which the number is infinite. Here we present an extensive application of a topological network model of solid-state transformations, which enables one to reduce this infinite number...

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Autores principales:	Vladislav A. Blatov, Changhao Yang, Dingyi Tang, Qingfeng Zeng, Andrey A. Golov, Artem A. Kabanov
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/16d3d5d92f684467ab119f3466f4e93f
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spelling	oai:doaj.org-article:16d3d5d92f684467ab119f3466f4e93f2021-12-02T14:16:25ZHigh-throughput systematic topological generation of low-energy carbon allotropes10.1038/s41524-021-00491-y2057-3960https://doaj.org/article/16d3d5d92f684467ab119f3466f4e93f2021-01-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00491-yhttps://doaj.org/toc/2057-3960Abstract The search for new materials requires effective methods for scanning the space of atomic configurations, in which the number is infinite. Here we present an extensive application of a topological network model of solid-state transformations, which enables one to reduce this infinite number to a countable number of the regions corresponding to topologically different crystalline phases. We have used this model to successfully generate carbon allotropes starting from a very restricted set of initial structures; the generation procedure has required only three steps to scan the configuration space around the parents. As a result, we have obtained all known carbon structures within the specified set of restrictions and discovered 224 allotropes with lattice energy ranging in 0.16–1.76 eV atom−1 above diamond including a phase, which is denser and probably harder than diamond. We have shown that this phase has a quite different topological structure compared to the hard allotropes from the diamond polytypic series. We have applied the tiling approach to explore the topology of the generated phases in more detail and found that many phases possessing high hardness are built from the tiles confined by six-membered rings. We have computed the mechanical properties for the generated allotropes and found simple dependences between their density, bulk, and shear moduli.Vladislav A. BlatovChanghao YangDingyi TangQingfeng ZengAndrey A. GolovArtem A. KabanovNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-7 (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 Vladislav A. Blatov Changhao Yang Dingyi Tang Qingfeng Zeng Andrey A. Golov Artem A. Kabanov High-throughput systematic topological generation of low-energy carbon allotropes
description	Abstract The search for new materials requires effective methods for scanning the space of atomic configurations, in which the number is infinite. Here we present an extensive application of a topological network model of solid-state transformations, which enables one to reduce this infinite number to a countable number of the regions corresponding to topologically different crystalline phases. We have used this model to successfully generate carbon allotropes starting from a very restricted set of initial structures; the generation procedure has required only three steps to scan the configuration space around the parents. As a result, we have obtained all known carbon structures within the specified set of restrictions and discovered 224 allotropes with lattice energy ranging in 0.16–1.76 eV atom−1 above diamond including a phase, which is denser and probably harder than diamond. We have shown that this phase has a quite different topological structure compared to the hard allotropes from the diamond polytypic series. We have applied the tiling approach to explore the topology of the generated phases in more detail and found that many phases possessing high hardness are built from the tiles confined by six-membered rings. We have computed the mechanical properties for the generated allotropes and found simple dependences between their density, bulk, and shear moduli.
format	article
author	Vladislav A. Blatov Changhao Yang Dingyi Tang Qingfeng Zeng Andrey A. Golov Artem A. Kabanov
author_facet	Vladislav A. Blatov Changhao Yang Dingyi Tang Qingfeng Zeng Andrey A. Golov Artem A. Kabanov
author_sort	Vladislav A. Blatov
title	High-throughput systematic topological generation of low-energy carbon allotropes
title_short	High-throughput systematic topological generation of low-energy carbon allotropes
title_full	High-throughput systematic topological generation of low-energy carbon allotropes
title_fullStr	High-throughput systematic topological generation of low-energy carbon allotropes
title_full_unstemmed	High-throughput systematic topological generation of low-energy carbon allotropes
title_sort	high-throughput systematic topological generation of low-energy carbon allotropes
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/16d3d5d92f684467ab119f3466f4e93f
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High-throughput systematic topological generation of low-energy carbon allotropes

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