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A First-Principles Study of the Al (001)/Fe(0-11) Interface

Using a first-principles methodology we have investigated the interfacial and bonding characteristics of the Al(001)/Fe (0-11) interface. The Al/Fe interface model was developed using a face-to-face matching method. Among many possible interface structures, the Al (001)/ Fe(0-11) orientation relation gave the minimum lattice misfit along the a and b directions (a=b= -0.47%). Hence, this interface structure provided the minimum energy value and was used for this study. To predict the interface strength and stability, the work of separation and interfacial energy were calculated. Here, all systems were calculated under exactly the same conditions (k-point mesh, cutoff energy, lateral lattice strain etc). In order to predict the bonding nature at the interface, charge density difference plot was evaluated, which showed charge gain at the interface. The aim of this study is to describe the adhesive behavior between Al and Fe, provide some insights about strength and stability of this interface structure for galling, and provide reference interface system for Al/Fe welding.