Using First-Principles Calculations to Investigate the Interfacial Properties of Ni(100)/Ni3Al(100) Eutectic Structures

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In this paper, the interfacial stabilities of six different stacking interface configurations of Ni(100)/Ni3Al(100) eutectic structures with AlNi termination and Ni termination are calculated by using first-principles methods. The calculated adhesion work and interface energy indicate that the “Center” site stacking interface configurations are more stable than the “Top” and “Bridge” site stacking interface models. The partial density of states (PDOS) and the charge density difference confirm that the bonding characteristic of the Ni-terminated “Center” site stacking interface of the Ni(100)/Ni3Al(100) eutectic structure is metallic, while the bond at the AlNi-terminated “Center” site interface is a combination of covalent and metallic bonds. A comprehensive analysis of the interface energy, PDOS and charge density difference confirms that the AlNi-terminated “Center” site stacking interface configuration of the Ni(100)/Ni3Al(100) eutectic structure is the most stable eutectic interface model.