从材料结构特征到功能特征——
From material structural feature to the functional feature
从材料结构特征到功能特征—— |
| 赵悠曼, 黄旸, 熊立, 林海军 |
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From material structural feature to the functional feature |
| Youman ZHAO, Yang HUANG, Li XIONG, Haijun LIN |
| 图2 (a) 蓝色实线表示用NEB计算得到的LZPS中锂离子迁移到邻近间隙位的迁移势垒曲线；绿色实线表示在富锂相Li1+2x Zn1-x PS4 中锂离子迁移到邻近间隙位且配位的锌离子被空位取代时的迁移势垒曲线；橘色实线表示在富锂相Li1+2x Zn1-x PS4 中锂离子直接迁移到邻位锌离子空位的迁移势垒曲线；(b) 在硫阴离子严格遵循bcc排布的结构中，锂离子的迁移势垒曲线 |
| Fig. 2 (a) The calculated energy landscape of diffusion path from the Li site to: the interstitial in the stoichiometry LZPS (blue color). The interstitial in a Li-Zn substitution local environment (green color). The Zn site in the same layer (orange color). (All the migration paths are scaled to the same length.) (b) The calculated energy landscape of diffusion path from the Li site to the interstitial site in a perfect bcc sulfur framework |
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