Global Search for Crystal Structures of Carbon under High Pressure

[Image: see text] In this study, a systematic search for structures of carbon crystals under high pressure was performed by using the artificial force induced reaction method including periodic boundary conditions. To perform a search under an arbitrary pressure, an algorithm to take account of the...

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Detalles Bibliográficos
Autores principales: Takagi, Makito, Maeda, Satoshi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7391844/
https://www.ncbi.nlm.nih.gov/pubmed/32743188
http://dx.doi.org/10.1021/acsomega.0c01709
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author Takagi, Makito
Maeda, Satoshi
author_facet Takagi, Makito
Maeda, Satoshi
author_sort Takagi, Makito
collection PubMed
description [Image: see text] In this study, a systematic search for structures of carbon crystals under high pressure was performed by using the artificial force induced reaction method including periodic boundary conditions. To perform a search under an arbitrary pressure, an algorithm to take account of the pressure was implemented in the GRRM program. At 100 GPa, the search generated 710 unique structures automatically. These structures were compared with 982 structures obtained by the search under zero pressure. The structures at 100 GPa were much denser than those under zero pressure. Besides, new structures that were denser than diamond were obtained at 100 GPa.
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spelling pubmed-73918442020-07-31 Global Search for Crystal Structures of Carbon under High Pressure Takagi, Makito Maeda, Satoshi ACS Omega [Image: see text] In this study, a systematic search for structures of carbon crystals under high pressure was performed by using the artificial force induced reaction method including periodic boundary conditions. To perform a search under an arbitrary pressure, an algorithm to take account of the pressure was implemented in the GRRM program. At 100 GPa, the search generated 710 unique structures automatically. These structures were compared with 982 structures obtained by the search under zero pressure. The structures at 100 GPa were much denser than those under zero pressure. Besides, new structures that were denser than diamond were obtained at 100 GPa. American Chemical Society 2020-07-14 /pmc/articles/PMC7391844/ /pubmed/32743188 http://dx.doi.org/10.1021/acsomega.0c01709 Text en Copyright © 2020 American Chemical Society This is an open access article published under a Creative Commons Non-Commercial No Derivative Works (CC-BY-NC-ND) Attribution License (http://pubs.acs.org/page/policy/authorchoice_ccbyncnd_termsofuse.html) , which permits copying and redistribution of the article, and creation of adaptations, all for non-commercial purposes.
spellingShingle Takagi, Makito
Maeda, Satoshi
Global Search for Crystal Structures of Carbon under High Pressure
title Global Search for Crystal Structures of Carbon under High Pressure
title_full Global Search for Crystal Structures of Carbon under High Pressure
title_fullStr Global Search for Crystal Structures of Carbon under High Pressure
title_full_unstemmed Global Search for Crystal Structures of Carbon under High Pressure
title_short Global Search for Crystal Structures of Carbon under High Pressure
title_sort global search for crystal structures of carbon under high pressure
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7391844/
https://www.ncbi.nlm.nih.gov/pubmed/32743188
http://dx.doi.org/10.1021/acsomega.0c01709
work_keys_str_mv AT takagimakito globalsearchforcrystalstructuresofcarbonunderhighpressure
AT maedasatoshi globalsearchforcrystalstructuresofcarbonunderhighpressure

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