Interactions of solute atoms with self-interstitial atoms/clusters in vanadium: A first-principles study

Abstract

The interactions of solute atoms with self-interstitial atoms (SIA)/clusters and their effect on stability of single SIAs and small SIA clusters in vanadium (V) were investigated using first-principles calculations. We calculated the binding energies of 16 substitutional solute elements (Cr, Ti, Al, Fe, Mo, Y, Nb, Cu, Mn, Ni, Ta, Zr, W, Si, S and P) with SIAs and found that the solute Cr/Fe/Mn/P/S prefers to form solute-V<111> mixed interstitial dumbbell. The interaction between solute Ti/Si/Y/Nb/Ta and <111> SIA dumbbell is attractive, while most of other solutes repel with the <111> SIA. The stable Cr- < 111> mixed interstitials and the Ti- < 111> SIA can attract five metal solutes (Ti, Y, Zr, Nb, and Ta), further stabilizing the SIA. The stability of small SIA clusters are determined and the parallel <111> SIA dumbbell clusters are the most stable configurations, followed by the parallel <110> SIA configurations. The small SIA clusters can attract three metallic solutes (Ti, Y and Zr) and two impurities (P and S), but will repel most solute atoms. The presence of solute atoms does not change the relative stability order among SIA clusters. The present calculations provide the basic data for understanding the influence solutes on the stability of SIAs/SIA clusters in V alloys under irradiation.