Ab-initio study of atomic structure and mechanical behaviour of Al / Fe intermetallic interfaces
Journal article, Peer reviewed
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OriginalversjonComputational materials science. 2020, 174 . https://doi.org/10.1016/j.commatsci.2019.109481
First-principles virtual tensile and shear test calculations have been performed to Al(0 0 )//-AlFeSi(0 0 1) and Al(0 4)//Fe4Al13(1 0 ) 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 )/-AlFeSi(0 0 1) interface showed higher tensile strength than the Al(0 4)//Fe4Al13(1 0 ) 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 4)//Fe4Al13(1 0 ) interface than for the Al(0 0 1)//-AlFeSi(0 0 1) interface structure.