Imeall: A computational framework for the calculation of the atomistic properties of grain boundaries

We describe the Imeall package for the calculation and indexing of atomistic properties of grain boundaries in materials. The package provides a structured database for the storage of atomistic structures and their associated properties, equipped with a programmable application interface to interatomic potential calculators. The database adopts a general indexing system that allows storing arbitrary grain boundary structures for any crystalline material. The usefulness of the Imeall package is demonstrated by computing, storing, and analysing relaxed grain boundary structures for a dense range of low index orientation axis symmetric tilt and twist boundaries in alpha-iron for various interatomic potentials. The package’s capabilities are further demonstrated by carrying out automated structure generation, dislocation analysis, interstitial site detection, and impurity segregation energies across the grain boundary range. All computed atomistic properties are exposed via a web framework, providing open access to the grain boundary repository and the analytic tools suite.我们介绍了用于材料晶界原子级属性计算与索引的Imeall工具包。该工具包提供了用于存储原子级结构及其相关属性的结构化数据库，并配备了可对接原子间势计算器的可编程应用程序接口。该数据库采用通用索引系统，可存储任意晶体材料的各类晶界结构。我们通过针对不同原子间势，计算、存储并分析α-铁中一系列高密度分布的低指数取向轴对称倾转与扭转晶界的弛豫晶界结构，验证了Imeall工具包的实用性。此外，通过在全晶界范围内开展自动化结构生成、位错分析、间隙位点检测以及晶界杂质偏析能计算，进一步展示了该工具包的功能。所有计算得到的原子级属性均通过网页框架对外公开，为晶界数据库与分析工具套件提供开放访问权限。