Data Supporting The role of dopant segregation on the oxygen vacancy distribution and oxygen diffusion in CeO2 grain boundaries

Data supporting the article "The role of dopant segregation on the oxygen vacancy distribution and oxygen diffusion in CeO₂ grain boundaries, accepted for publication in the Journal of Physics: Energy (doi.org/10.1088/2515-7655/ab28b5). Data includes inputs for molecular dynamics simulations using the DL_POLY classic code.Simulations can be rerun from the inputs provide. Input data required for the generation of the grain boundary structures is included and uses the METADISE code.本数据集为已被《Journal of Physics: Energy》期刊录用待刊的论文"掺杂偏析对二氧化铈（CeO₂）晶界处氧空位分布与氧扩散的作用"提供数据支撑，该论文的DOI为doi.org/10.1088/2515-7655/ab28b5。数据集包含使用DL_POLY经典版程序开展分子动力学模拟所需的输入文件，可依托所提供的输入文件复现全部模拟过程。此外，数据集还涵盖使用METADISE程序生成晶界结构所需的输入数据。