Lithiation-induced interfacial failure of electrode-collector: A first-principles study
By using first-principles calculations, we investigate the interfacial failure between a lithiated Sn electrode and a Cu current collector for lithium-ion batteries. The results show that segregation of Li ions at the interfacial region leads to the transformation of interfacial bonding from Sn‒Cu t...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
Elsevier
2019
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| Online Access: | http://hdl.handle.net/20.500.11937/71422 |
| _version_ | 1848762475717066752 |
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| author | Zhang, P. Ma, Z. Wang, Y. Zou, Y. Sun, L. Lu, Chunsheng |
| author_facet | Zhang, P. Ma, Z. Wang, Y. Zou, Y. Sun, L. Lu, Chunsheng |
| author_sort | Zhang, P. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | By using first-principles calculations, we investigate the interfacial failure between a lithiated Sn electrode and a Cu current collector for lithium-ion batteries. The results show that segregation of Li ions at the interfacial region leads to the transformation of interfacial bonding from Sn‒Cu to Li‒Cu bonds, and weak Li‒Sn bonds near the interface region. This leads to the weakened interfacial strength upon lithiation and failure of most lithiated Sn/Cu interfaces within LixSn slabs. In addition, the formation of CuxSn alloys at interface could increase the interface strength and enhance the deformation resistance of electrode materials, which explains why CuxSn containing composite electrodes exhibits the excellent electrochemical performance. |
| first_indexed | 2025-11-14T10:48:10Z |
| format | Journal Article |
| id | curtin-20.500.11937-71422 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T10:48:10Z |
| publishDate | 2019 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-714222019-08-23T03:28:30Z Lithiation-induced interfacial failure of electrode-collector: A first-principles study Zhang, P. Ma, Z. Wang, Y. Zou, Y. Sun, L. Lu, Chunsheng By using first-principles calculations, we investigate the interfacial failure between a lithiated Sn electrode and a Cu current collector for lithium-ion batteries. The results show that segregation of Li ions at the interfacial region leads to the transformation of interfacial bonding from Sn‒Cu to Li‒Cu bonds, and weak Li‒Sn bonds near the interface region. This leads to the weakened interfacial strength upon lithiation and failure of most lithiated Sn/Cu interfaces within LixSn slabs. In addition, the formation of CuxSn alloys at interface could increase the interface strength and enhance the deformation resistance of electrode materials, which explains why CuxSn containing composite electrodes exhibits the excellent electrochemical performance. 2019 Journal Article http://hdl.handle.net/20.500.11937/71422 10.1016/j.matchemphys.2018.10.018 Elsevier restricted |
| spellingShingle | Zhang, P. Ma, Z. Wang, Y. Zou, Y. Sun, L. Lu, Chunsheng Lithiation-induced interfacial failure of electrode-collector: A first-principles study |
| title | Lithiation-induced interfacial failure of electrode-collector: A first-principles study |
| title_full | Lithiation-induced interfacial failure of electrode-collector: A first-principles study |
| title_fullStr | Lithiation-induced interfacial failure of electrode-collector: A first-principles study |
| title_full_unstemmed | Lithiation-induced interfacial failure of electrode-collector: A first-principles study |
| title_short | Lithiation-induced interfacial failure of electrode-collector: A first-principles study |
| title_sort | lithiation-induced interfacial failure of electrode-collector: a first-principles study |
| url | http://hdl.handle.net/20.500.11937/71422 |