Dataset for "Mechanism of magnetization reversal in bulk and nanoparticles of magnetite"

This dataset contains a complete set of scripts for calculations of magnetization reversal in magnetite using the GNEB method as implemented in LAMMPS. Directories:bulk ... calculations on bulk magnetitenp_3nm_Ferich ... 3nm cuboidal nanoparticle, Fe-rich surface terminationnp_3nm_Orich ... 3nm cuboidal nanoparticle, O-rich surface terminationnp_5nm_Ferich ... 5nm cuboidal nanoparticle, Fe-rich surface terminationnp_8nm_Ferich ... 8nm cuboidal nanoparticle, Fe-rich surface terminationnp_12nm_Ferich ... 12nm cuboidal nanoparticle, Fe-rich surface termination The subdirectories Ksurf_0 and Ksurf_-13 contain calculations with different treatment of the magnetocrystalline anisotropy of surface atoms. In the former case, surface spin anisotropy is removed, while in the latter case it is the same as in the bulk. The interaction potential can be found in Fe-O.tersoff.zbl and the settings used for magnetic simulations in Fe3O4_magnetic.mod. Visualization were made in Ovito, for example by calling: ovito final.state. The analysis of results can be obtained via Python scripts. The script in a given directory uses data in the same directory or subdirectories. Most of these Python scripts require the number of movable images as an argument. For example: ./get_energy_np_3nm.py 35./get_path_mcranico_3nm.py 35本数据集包含一套完整的脚本集，用于基于LAMMPS中实现的GNEB方法开展磁铁矿磁化反转过程的计算。 目录结构如下： bulk：块体磁铁矿的相关计算 np_3nm_Ferich：3 nm立方状纳米颗粒，表面为富铁终止构型 np_3nm_Orich：3 nm立方状纳米颗粒，表面为富氧终止构型 np_5nm_Ferich：5 nm立方状纳米颗粒，表面为富铁终止构型 np_8nm_Ferich：8 nm立方状纳米颗粒，表面为富铁终止构型 np_12nm_Ferich：12 nm立方状纳米颗粒，表面为富铁终止构型 子目录Ksurf_0与Ksurf_-13包含了针对表面原子磁晶各向异性的差异化处理计算：前者移除了表面自旋各向异性，后者的处理方式与块体体系完全一致。相互作用势文件可从Fe-O.tersoff.zbl获取，磁性模拟所用的配置参数存储于Fe3O4_magnetic.mod中。可视化工作可借助Ovito完成，例如执行如下命令：ovito final.state。 结果分析可通过Python脚本实现，对应目录下的脚本将调用当前目录或其子目录内的数据。多数此类Python脚本需以可移动图像的数量作为运行参数，示例如下： ./get_energy_np_3nm.py 35 ./get_path_mcranico_3nm.py 35