神经网络潜力分子动力学模拟 (La,Ce,Pr,Nd) 的0.95 (Mg,Zn,Pb,Cd,Ca,Sr,Ba) 的0.05 (F) 的2.95 (F) 的
1Department of Energy and Environment, National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31, Midorigaoka, Ikeda, Osaka 563-8577, Japan.
The journal of physical chemistry. B
|November 28, 2024
概括
双价阴离子化泰索尼特化物显示出有前途的F-离子导电性. 神经网络的潜在分子动力学揭示了阴离子大小影响扩散,明显的F位贡献在500K左右变化.
科学领域:
- 固态离子学 固态离子学
- 材料科学 是一种材料科学.
- 计算化学是一种计算化学.
背景情况:
- 泰森结构化物添加双价,如Ce0.95Ca0.05F2.95,表现出显著的F-离子导电性.
- 由于复杂的F位点相互作用和温度依赖的扩散机制,了解F导电具有挑战性.
- 第一原理分子动力学 (FP-MD) 模拟在过渡温度以下是有限的.
研究的目的:
- 用计算方法研究泰森结构化物中的F-离子导电机制.
- 为了阐明双价多子离子大小对F-扩散的影响.
- 了解F-扩散通路的温度依赖的变化.
主要方法:
- 使用神经网络潜力 (NNP) 分子动力学 (MD) 模拟.
- 为了分析F-扩散系数和机制,进行了模拟.
- 该研究的重点是Ce0.95Ca0.05F2.95作为代表性材料.
主要成果:
- 在NNP-MD模拟中,当双价位的多子离子大小与三价位的离子大小相匹配时,F-扩散系数较高.
- 在Ce0.95Ca0.05F2.95.95中,在500K左右观察到F-扩散行为的过渡.
- 在500K以下,只有F1位点子网格对F-扩散有所贡献;在这个温度以上,F2和F3子网格变得活跃.
结论:
- 补充剂和宿主阳离子之间的尺寸相似性对于增强F-离子扩散至关重要.
- 不同F-子网的温度依赖激活决定了整体导电机制.
- 与LaF3相比,CeF3中较浅的Ce-F潜力可能解释了CeF3基化合物中较高的扩散,尽管晶格参数较大.
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