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An atomistic investigation into the tensile properties and toughening mechanism of the AlN/Mg ceramic-metal interface with solute additions
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DOI：10.1016/j.ceramint.2026.08.150.png)
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Abstract
En 中文
The intrinsic properties of AlN/Mg interface systems doped with different solute atoms were investigated using first-principles calculations to facilitate the design of AlN ceramic particle-reinforced Mg-based composites. The results revealed that Zr and Ce solute atoms significantly enhanced the interface’s separation work and theoretical toughness, respectively. Electronic structure analysis further showed that the introduction of Al-Zr bonds improved interfacial layer interactions, thereby increasing the separation work of the interface. Furthermore, the interaction between the Ce atom and surrounding Mg atoms improved the interface intrinsic characteristics, thereby increasing the tensile strength and toughness of the interface. The solute atomic radius and the charge transfer after doping are the two key factors to modify the interfacial properties. In particular, it was confirmed that the separation work and the theoretical toughness induced by solute addition were not clearly connected, which was directly determined by the charge density distribution, i.e., high charge density on one side of the matrix can improve the theoretical toughness of the interface. In comparison, high charge density on one side of the interface can improve interfacial stability. Therefore, simultaneously increasing the charge density on both the interface and the matrix through solute modification can enhance the stability and toughness of the heterogeneous interface.
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5.6
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