Tensile and shear deformation of Al/TiB2 interface with X-doped (X = Cr, Cu, Mg, Mn, Pb, Si, Zn): A first-principles study

This study investigates the alloying effects of Cr, Cu, Mg, Mn, Pb, Si, and Zn on the tension and shear deformation of the Al(111)/TiB2(0001) interface using first-principles calculations. The order of alloying effects on interface stability is Cr > Mn > Mg > Si > Zn > Al > Cu > Pb. Cr and Mn alloys significantly improve the wettability of the Al(111)/TiB2(0001) interface, and there is not much change in the wettability of the other interfaces. Cr and Zn doping enhance the tensile and shear strengths, while Mn and Cu primarily improve shear strength. The deformation mechanisms are discussed based on empirical equations and charge interactions between Al and the doped alloy atoms. The study guide the interfacial alloying strategy to enhance particle dispersion and mechanical properties in metal matrix composites and provide a fundamental explanation for the associated interface strength.