Global Search for Crystal Structures of Carbon under High Pressure | Zendy

Makito Takagi | Zendy; Satoshi Maeda | Zendy

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Global Search for Crystal Structures of Carbon under High Pressure

Author(s) -

Makito Takagi,

Satoshi Maeda

Publication year - 2020

Publication title -

acs omega

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.779

H-Index - 40

ISSN - 2470-1343

DOI - 10.1021/acsomega.0c01709

Subject(s) - crystal structure prediction , crystal structure , diamond , zero (linguistics) , materials science , high pressure , carbon fibers , computer science , algorithm , crystallography , physics , mechanics , chemistry , composite material , linguistics , philosophy , composite number

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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