The average and standard deviation values for the predicted oxygen solution energies across the entire Ti-Zr-Nb-Ta quaternary composition space

To analyze the oxygen solubility characteristics across the Ti-Zr-Nb-Ta quaternary composition space, we have varied each element’s composition in increments of 0.05, resulting in 1771 distinct compositions. For each composition, we construct a 6×6×6 supercell and iteratively place oxygen atom at each of all possible 1296 octahedral sites within the supercell. Using our trained ML model, we predict the oxygen solution energies for more than 2 million octahedral sites. The data file encompasses the average and standard deviation values for the predicted oxygen solution energies across the 1771 distinct compositions within the entire Ti-Zr-Nb-Ta composition space.

为分析Ti-Zr-Nb-Ta四元成分空间内的氧溶解度特征，我们将每种元素的成分以0.05为增量进行变化，得到1771种不同的成分。对于每种成分，我们构建6×6×6的超胞（supercell），并在超胞内所有可能的1296个八面体间隙位置上迭代放置氧原子。利用我们训练好的机器学习模型（ML model），我们预测了超过200万个八面体间隙位置的氧溶解能。该数据文件包含了整个Ti-Zr-Nb-Ta成分空间内1771种不同成分的预测氧溶解能的平均值和标准差。