Silicon-Based Anodes for Li Batteries: Thermodynamics, Structural Analysis, and Li Diffusion.

Fronzi, M; Ellis, A; Goudeli, E

Silicon-Based Anodes for Li Batteries: Thermodynamics, Structural Analysis, and Li Diffusion.

Fronzi, M

Ellis, A Goudeli, E

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Publisher:: AMER CHEMICAL SOC
Publication Type:: Journal Article
Citation:: J Phys Chem Lett, 2023, 14, (46), pp. 10388-10395
Issue Date:: 2023-11-23

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Field	Value	Language
dc.contributor.author	Fronzi, M https://orcid.org/0000-0001-7855-9216
dc.contributor.author	Ellis, A
dc.contributor.author	Goudeli, E
dc.date.accessioned	2024-03-25T03:34:12Z
dc.date.available	2024-03-25T03:34:12Z
dc.date.issued	2023-11-23
dc.identifier.citation	J Phys Chem Lett, 2023, 14, (46), pp. 10388-10395
dc.identifier.issn	1948-7185
dc.identifier.issn	1948-7185
dc.identifier.uri	http://hdl.handle.net/10453/177082
dc.description.abstract	Quantum mechanical and machine learning models are used to analyze the properties of silicon composite materials and their impact on anode performance. The analysis focuses on addressing challenges related to significant volume expansion during lithiation and provides valuable insights into the Gibbs free energy, chemical potentials, and relative stability of Li0 and Li+ species. Furthermore, the study explores how Li+ ions behave in the primary and secondary phases of the anode, assessing the impact of their formation on ion diffusion. This work highlights the fundamental significance of secondary phases in shaping microstructural features that impact anode properties, elucidating their contribution to the Li diffusion pathway tortuosity, which is the primary cause of the fracture of Si anodes in Li-ion batteries.
dc.format	Print-Electronic
dc.language	eng
dc.publisher	AMER CHEMICAL SOC
dc.relation.ispartof	J Phys Chem Lett
dc.relation.isbasedon	10.1021/acs.jpclett.3c02585
dc.rights	info:eu-repo/semantics/embargoedAccess
dc.rights	This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpclett.3c02585
dc.subject	02 Physical Sciences, 03 Chemical Sciences
dc.subject.classification	34 Chemical sciences
dc.subject.classification	51 Physical sciences
dc.title	Silicon-Based Anodes for Li Batteries: Thermodynamics, Structural Analysis, and Li Diffusion.
dc.type	Journal Article
utslib.citation.volume	14
utslib.location.activity	United States
utslib.for	02 Physical Sciences
utslib.for	03 Chemical Sciences
pubs.organisational-group	University of Technology Sydney
pubs.organisational-group	University of Technology Sydney/Faculty of Science
utslib.copyright.status	embargoed	*
utslib.copyright.embargo	2024-11-13T00:00:00+1000Z
dc.date.updated	2024-03-25T03:34:10Z
pubs.issue	46
pubs.publication-status	Published
pubs.volume	14
utslib.citation.issue	46

Abstract:

Quantum mechanical and machine learning models are used to analyze the properties of silicon composite materials and their impact on anode performance. The analysis focuses on addressing challenges related to significant volume expansion during lithiation and provides valuable insights into the Gibbs free energy, chemical potentials, and relative stability of Li0 and Li+ species. Furthermore, the study explores how Li+ ions behave in the primary and secondary phases of the anode, assessing the impact of their formation on ion diffusion. This work highlights the fundamental significance of secondary phases in shaping microstructural features that impact anode properties, elucidating their contribution to the Li diffusion pathway tortuosity, which is the primary cause of the fracture of Si anodes in Li-ion batteries.

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http://hdl.handle.net/10453/177082