Interactions of alloying Cr/Ti with substitutional solutes and self-interstitial atoms in vanadium

The interactions between alloying Ti/Cr and 14 substitutional solutes/self-interstitial atoms (SIAs) and stability of small interstitial Cr _m/Ti _m clusters and Ti/Cr-SIA mixed clusters in vanadium (V) were investigated by first-principles calculations. We calculated the binding energy between Cr/Ti and substitutional solute atoms (Al, Fe, Y, Ta, Cu, Mn, Ni, Nb, Mo, Zr, W, Si, S and P). The Ti can attract most substitutional solutes while Cr repel most of them. For two interstitials, the formation orders of stable configurations are <111>Cr-Cr, mixed <111>Cr-V, <111>SIA, mixed <111>Cr-Ti and <111>Ti-Ti dumbbells. For interstitial Cr _m, (Cr-Ti) _{m /2} and Ti _m clusters with m = 4–12, the most stable configurations are always the parallel 〈111〉 dumbbell, the formation energies of Cr clusters are lower than other clusters. Finally, we explored the interactions between two Cr/Ti atoms and <111>SIA dumbbell as well as the interactions between <111>Cr-Cr dumbbell and solutes. The Ti/Y/Zr/Nb/Ta solutes can attract <111>Cr-Cr dumbbell in similar with the cases of <111>SIA and <111>Cr-V, reducing the mobility of them.