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

First-principles virtual tensile and shear test calculations have been performed to Al(003¯)//α-AlFeSi(001) and Al(01¯4)//Fe4Al13(101¯) 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(003¯)/α-AlFeSi(001) interface showed higher tensile strength than the Al(01¯4)//Fe4Al13(101¯) 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(01¯4)//Fe4Al13(101¯) interface than for the Al(001)//α-AlFeSi(001) interface structure.