Pressure-induced structural transformation of clathrate Ge136 via ultrafast recrystallization of an amorphous intermediate

Ryník, Marián, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Martonák, Roman 2022. Pressure-induced structural transformation of clathrate Ge136 via ultrafast recrystallization of an amorphous intermediate. Physical Review B 105 (13) , 134107. 10.1103/PhysRevB.105.134107

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Abstract

We study the pressure-induced structural transformation of Ge 136 clathrate by ab initio molecular dynamics and metadynamics. The system under pressure first undergoes amorphization followed by an ultrafast recrystallization to the β -tin structure on the time scale of 30 ps. The initial pressure-induced amorphization of clathrate is triggered by high pressure while the subsequent fast recrystallization to β -tin is driven by low temperature. Interestingly, the amorphous intermediate is still diffusive even at room temperature in spite of very strong undercooling, making the ultrafast recrystallization possible. The system provides an explicit example of structural transformation between two crystalline phases proceeding via noncrystalline intermediate. On fast decompression of the amorphous structure with incipient crystalline order, the recrystallization is blocked and the system instead proceeds to the tetrahedral low-density amorphous (LDA) phase.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Publisher:	American Physical Society
ISSN:	2469-9950
Funders:	Leverhulme Trust
Date of First Compliant Deposit:	4 May 2022
Date of Acceptance:	1 April 2022
Last Modified:	02 Aug 2024 14:05
URI:	https://orca.cardiff.ac.uk/id/eprint/149521

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