The effect of alloying elements on grain boundary and bulk cohesion in aluminum alloys: An ab initio study

The effect of B, Si, P, Cr, Ni, Zr and Mg impurities on cohesive properties of Al and its special grain boundary (GB) Σ5 (2 1 0) [1 0 0], as well as their segregation behavior at the GB and (2 1 0) surface are studied from first principles. Our analysis determines Ni to be the best and P the worst alloying elements in regard to the overall resistance to decohesion of Al alloys.