First-Principles Calculation of the Bonding Strength of the Al(2)O(3)-Fe Interface Enhanced by Amorphous Na(2)SiO(3)

In this paper, the interfacial adhesion work (W(ad)), tensile strength, and electronic states of the Fe-amorphous Na(2)SiO(3)-Al(2)O(3) and Fe-Al(2)O(3) interfaces are well-investigated, utilizing the first-principles calculations. The results indicate that the Fe-amorphous Na(2)SiO(3)-Al(2)O(3) interface is more stable and wettable than the interface of Fe-Al(2)O(3). Specifically, the interfacial adhesion work of the Fe-amorphous Na(2)SiO(3) interface is 434.89 J/m(2), which is about forty times that of the Fe-Al(2)O(3) interface, implying that the addition of amorphous Na(2)SiO(3) promotes the dispersion of Al(2)O(3) particle-reinforced. As anticipated, the tensile stress of the Fe-amorphous Na(2)SiO(3)-Al(2)O(3) interface is about 46.58 GPa over the entire critical strain range, which is significantly greater than the Fe-Al(2)O(3) interface control group. It could be inferred that the wear resistance of Al(2)O(3) particle-reinforced is improved by adding amorphous Na(2)SiO(3). To explain the electronic origin of this excellent performance, the charge density and density of states are investigated and the results indicate that the O atom in amorphous Na(2)SiO(3) has a bonding action with Fe and Al; the amorphous Na(2)SiO(3) acts as a sustained release. This study provides new ideas for particle-reinforced composites.