Density Functional Theory Calculations of Segregation Tendency of Cu and Zn in Al3Zr Dispersoid Particles

The .zip archive contains data related to DFT calculations published in the paper: Dispersoid Composition in Zirconium Containing Al-Zn-Mg-Cu (AA7010) Aluminium Alloy<br> A.M. Cassell, J. D. Robson, C. P. Race, A. Eggeman, T. Hashimoto, M. Besel. Submitted to Acta Materialia. Archive contains a set of .txt files, each of which contains the total energies of a series of simulations along with several other output fields and descriptive fields. The Archive also contains a .ipynb Jupyter (Python) Notebook, which contains descriptions of the .txt files, the code required to import them and the analysis required to produce the figure in the published paper.该压缩包存储了与已发表论文中的密度泛函理论（DFT）计算相关的数据，论文标题为《含锆Al-Zn-Mg-Cu（AA7010）铝合金中的弥散相组成》，作者为A.M. Cassell、J. D. Robson、C. P. Race、A. Eggeman、T. Hashimoto、M. Besel，该论文已提交至《Acta Materialia》期刊。该压缩包包含一组.txt格式文件，每个文件均存储了一系列模拟计算的总能量，以及若干其他输出字段与描述性字段。此外，该压缩包还包含一个.ipynb格式的Jupyter（Python）笔记本，其中包含.txt文件的说明文档、导入这些文件所需的代码，以及复现该已发表论文中配图所需的分析代码。