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在Li2B12H12固体电解质中,有序-无序相变和离子导电性

Alexey P Maltsev1, Ilya V Chepkasov1, Artem R Oganov1

  • 1Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30, bld. 1, Moscow 121205, Russia.

ACS applied materials & interfaces
|September 1, 2023
PubMed
概括

机器学习潜力精确模拟了Li2B12H12和LiCB11H12中的相位过渡和离子导电性. 模拟显示,离子重定向运动是Li2B12H12中秩序-混乱过渡的关键.

关键词:
密度函数理论密度函数理论离子导电性的离子导电性机器学习 原子间潜力 原子间潜力阶段过渡 阶段过渡固体电解质是一种固体电解质.

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