First-principles calculations on structure and properties of amorphous Li5P4O8N3 (LiPON)
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- 作者：Sabrina Sicolo ; sicolo@mm.tu-darmstadt.de" class="auth_mail" title="E-mail the corresponding author ; Karsten Albe albe@mm.tu-darmstadt.de" class="auth_mail" title="E-mail the corresponding author
- 关键词：DFT ; Interfaces ; Li-ion batteries ; LiPON ; Lithium phosphate glasses ; Solid electrolytes
- 刊名：Journal of Power Sources
- 出版年：2016
- 出版时间：1 November 2016
- 年：2016
- 卷：331
- 期：Complete
- 页码：382-390
- 全文大小：1597 K
文摘
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A glassy electrolyte for Li-ion batteries with non-trivial composition is simulated.
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The structure is the result of an evolutionary search followed by simulated annealing.
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Defect formation energies are referenced to Li and LiCoO2 as common electrodes.
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The model correctly reproduces measured stability and reactivity against electrodes.