Abstract First-principles virtual tensile and shear test calculations have been performed to Al(0 0 3 ¯ )// α -AlFeSi(0 0 1) and Al(0 1 ¯ 4)//Fe4Al13(1 0 1 ¯ ) interfaces by the ab initio pseudo potential density functional theory method. Work of separation, ultimate tensile strength and shear strength of bulk and interface structures were calculated. The Al(0 0 3 ¯ )/ α -AlFeSi(0 0 1) interface showed higher tensile strength than the Al(0 1 ¯ 4)//Fe4Al13(1 0 1 ¯ ) interface structure. Moreover, interface calculations revealed a charge depletion region in the second layer of the Fe4Al13 structure, which caused lower work of separation. Furthermore, shear calculations showed stronger shear strength for the Al(0 1 ¯ 4)//Fe4Al13(1 0 1 ¯ ) interface than for the Al(0 0 1)// α -AlFeSi(0 0 1) interface structure.

中文翻译：

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Al/Fe金属间界面原子结构和力学行为的从头算研究

摘要 对Al(0 0 3 ¯ )// α -AlFeSi(0 0 1) 和Al(0 1 ¯ 4)//Fe4Al13(1 0 1 ¯ ) 界面进行了第一性原理虚拟拉伸和剪切试验计算从头算拟势密度泛函理论方法。计算了体和界面结构的分离功、极限抗拉强度和剪切强度。Al(0 0 3 ¯ )/ α -AlFeSi(0 0 1) 界面比Al(0 1 ¯ 4)//Fe4Al13(1 0 1 ¯ ) 界面结构表现出更高的抗拉强度。此外，界面计算揭示了 Fe4Al13 结构的第二层中的电荷耗尽区，这导致较低的分离功。此外，剪切计算表明 Al(0 1 ¯ 4)//Fe4Al13(1 0 1 ¯ ) 界面的剪切强度比 Al(0 0 1)// α -AlFeSi(0 0 1) 界面结构的剪切强度更强。