固态电解质Li1+xAlxTi2–x（PO4）3中Li+的迁移特性

被引：0

作者：

李梅 ^{[1
]}

钟淑英 ^{[1
]}

胡军平 ^{[2
]}

孙宝珍 ^{[1
]}

徐波 ^{[1
]}

机构：

[1] 江西师范大学物理与通信电子学院

[2] 南昌工程学院理学院

来源：

物理学报 | 2024年 / 73卷 / 13期

关键词：

全固态Li+电池; Al掺杂; Li1+xAlxTi2–x(PO4)3; Li+迁移;

D O I：

暂无

中图分类号：

TM912 [蓄电池]; O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

Li1+xAlxTi2-x（PO4）3 （LATP）是一种颇具前景的NASICON型锂离子固态电解质.本文通过第一性原理计算研究了不同Al掺杂浓度（x=0.00,0.16,0.33,0.50）对LATP的结构特性、电学特性以及Li+迁移特性的影响.结果表明,Al能够稳定掺杂进入LiTi2（PO4）3（LTP）的晶体结构当中.当Al掺杂浓度x=0.16时,Li—O键的平均键长最长,成键强度最弱,而Ti—O键强度随Al掺杂浓度变化不大.Al掺杂浓度对LATP带隙的影响不大,但Al附近的O原子聚集了更多的负电荷,形成AlO6极化中心.Li+不同的迁移方式（空位迁移、间隙位迁移和协同迁移）在Al掺杂浓度不同时展现出复杂的能垒变化,Li+在空位迁移中迁移势垒随Al掺杂浓度的增大而升高,而在间隙位迁移中Li+的迁移势垒变化相反,由于协同迁移中涉及空位和间隙位两种位点,Li+的迁移势垒表现为随Al掺杂浓度的升高先降低后升高的复杂变化.当x=0.50时,LATP具有最低的Li+迁移势垒0.342 eV,这个势垒值是间隙位迁移的结果.因此,通过改变Al掺杂浓度,可改变间隙Li+浓度及迁移通道结构,进而调节Li+的迁移性能,提高LATP中的Li+导电性能.

引用

页码：362 / 372

页数：11

共 39 条

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