Ab-initio study of atomic structure and mechanical behaviour of Al / Fe intermetallic interfaces

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.