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Cluster fragments in amorphous phosphorus and their evolution under pressure

Abstract:

Amorphous phosphorus (a-P) has long attracted interest because of its complex atomic structure, and more recently as an anode material for batteries. However, accurately describing and understanding a-P at the atomistic level remains a challenge. Here, it is shown that large-scale molecular-dynamics simulations, enabled by a machine-learning (ML)-based interatomic potential for phosphorus, can give new insights into the atomic structure of a-P and how this structure changes under pressure. Th...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1002/adma.202107515

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Oxford college:
St Anne's College
Role:
Author
ORCID:
0000-0001-6873-0278
Publisher:
Wiley
Journal:
Advanced Materials More from this journal
Volume:
34
Issue:
5
Article number:
2107515
Publication date:
2021-12-10
Acceptance date:
2021-11-03
DOI:
EISSN:
1521-4095
ISSN:
0935-9648
Pmid:
34734441
Language:
English
Keywords:
Pubs id:
1196801
Local pid:
pubs:1196801
Deposit date:
2022-02-02

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