Determining the minimum grain size in severe plastic deformation process via first-principles calculations

Although the stacking fault energy (SFE) is a fundamental variable determining the minimum grain size (dmin) obtainable in severe plastic deformation (SPD) processes, its accurate measurement is difficult. Here we establish the SFEs of binary Pd–Ag, Pd–Cu, Pt–Cu and Ni–Cu solid solutions using the axial interaction model and the supercell model in combination with first-principles theory. The two models yield consistent formation energies. For Pd–Ag, Pd–Cu and Ni–Cu, the theoretical SFEs agree well with those from the experimental measurements. For Pt–Cu no experimental results are available, and thus our calculated SFEs represent the first reasonable predictions. We discuss the correlation of the SFE and dmin in SPD experiments and show that the dmin values can be evaluated from first-principles calculations.