First-Principles Study of the Effect of Cr Content on Interstitial Oxygen Solution Behavior in Nb-Cr Alloys

The solution behavior of oxygen atom in Nb-Cr alloys was investigated by employing the density-functional theory. The solution behavior mainly depends on two factors, namely, the elastic and chemical interactions. We proposed a method to separate these two parts and applied it in Nb-Cr-O system to investigate the effect of alloying Cr concentration on the solution behavior of interstitial oxygen atoms. This method can be useful for understanding and predicting the solution behavior in ternary alloys which contain interstitial elements.