Alloying solid solution strengthening of Fe–Ga alloys: a first-principles study

Abstract

First-principles spin polarized calculations have been implemented by using the Discrete Molecular (DMol3) package to investigate the strengthening effects of alloying addition including Nb, Mo, V and Co in a cubic solid solution of Fe–Ga alloys. Mayer bond order values were used to evaluate the atomic bond strengths in the alloys and were then used to assess the alloying strengthening characteristics. Results from the calculations suggest that the transition metal Nb achieves the best strengthening effect in Fe–Ga alloys. The solid solution strengthening follows a decreasing order trend from larger to smaller from Nb, Mo, V to Co. The effect of Ga on individual bond strength variations between Fe and alloying elements and also on alloying strengthening was examined.