New methods for ab initio modelling of fast ion conduction

快离子传导从头开始建模的新方法

• 批准号: 2107502
• 金额: --
• 依托单位: University of Bristol
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2018
• 资助国家: 英国
• 起止时间: 2018 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2107502
• 关键词: New; methods; ab; initio; modelling

The project will involve development of periodic tight-binding, density functional, and quantum embedding methods in the entos simulation code. Applications, at first using more standard density functional methods, and then later using these new methods that should allow studies of much larger unit cells, will be to ionic conduction in important fast ion conductors (e.g., Ba2ScHO3, Sr2Fe2O5, Ba2In2O5). There is now increasing evidence that concerted, cooperative motion is much more important than has hitherto been realised. Molecular dynamics studies will reveal the mobilities of the different ions; in parallel, detailed exploration of local minima in the energy landscape and the transition states between them will reveal the details of the cooperative movements and the crucial importance of the local environment of the ions. This development part of the work will involve collaboration with Caltech, and the applications with the University of Oslo.

该项目将涉及在entos模拟代码中开发周期性紧束缚，密度泛函和量子嵌入方法。应用，首先使用更标准的密度泛函方法，然后使用这些新的方法，应该允许研究更大的单位电池，将在重要的快离子导体（例如，Ba2ScHO3、Sr2Fe2O5、Ba2In2O5）。现在越来越多的证据表明，协调一致的合作行动比迄今为止所认识到的要重要得多。分子动力学研究将揭示不同离子的迁移率;同时，详细探索能量景观中的局部最小值以及它们之间的过渡态将揭示合作运动的细节以及离子局部环境的至关重要性。这项工作的开发部分将涉及与加州理工学院的合作，以及与奥斯陆大学的应用。