First-Principles Calculation of the Bonding Strength of the Al2O3-Fe Interface Enhanced by Amorphous Na2SiO3

Abstract

In this paper, the interfacial adhesion work (Wad), tensile strength, and electronic states of the Fe-amorphous Na2SiO3-Al2O3 and Fe-Al2O3 interfaces are well-investigated, utilizing the first-principles calculations. The results indicate that the Fe-amorphous Na2SiO3-Al2O3 interface is more stable and wettable than the interface of Fe-Al2O3. Specifically, the interfacial adhesion work of the Fe-amorphous Na2SiO3 interface is 434.89 J/m2, which is about forty times that of the Fe-Al2O3 interface, implying that the addition of amorphous Na2SiO3 promotes the dispersion of Al2O3 particle-reinforced. As anticipated, the tensile stress of the Fe-amorphous Na2SiO3-Al2O3 interface is about 46.58 GPa over the entire critical strain range, which is significantly greater than the Fe-Al2O3 interface control group. It could be inferred that the wear resistance of Al2O3 particle-reinforced is improved by adding amorphous Na2SiO3. 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 Na2SiO3 has a bonding action with Fe and Al; the amorphous Na2SiO3 acts as a sustained release. This study provides new ideas for particle-reinforced composites.