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A first-principles study on the defective properties of MAX phase Cr2AlC: the magnetic ordering and strong correlation effect

机译：最大阶段CR2ALC缺陷性能的第一原理研究：磁性排序和强相关效果

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摘要

Our first-principles calculations indicate the defective properties of Cr _(2) AlC are very different from the commonly studied Ti-based MAX phases. Al vacancies are predicted to have high formation energies while Cr vacancies have low formation energies in Cr _(2) AlC. Compared with previously reported results of MAX phases, the formation energy of the anion antisite defect pair in Cr _(2) AlC is the lowest (～1.9 eV), predicting a good irradiation-resistance property. The reduction in the formation energy of the Cr–Al antisite defect is attributed to the magnetic ordering and strong correlation effect of Cr atoms. Analysis suggests that the majority spin state of the d _( z _(2) ) orbital of Cr is lowered in energy while the minority spin states become empty, which makes the Cr more ionic in character.
机译：我们的第一原理计算表明Cr _（2）ALC与常用的Ti基最大阶段非常不同的缺陷性。预计Al空缺预计具有高形成能量，而CR空缺在Cr _（2）ALC中具有低形成能量。与先前报道的最大阶段的结果相比，CR _（2）ALC中阴离子反筋缺损对的形成能量是最低（〜1.9eV），预测良好的照射抗性性。 Cr-Al Antisite缺陷的形成能量的降低归因于Cr原子的磁性排序和强相关效果。分析表明，在少数旋转状态变空的同时，CR的D _（Z _（2））轨道的大多数旋转状态降低，这使得CR在特征中的其他离子。

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