First-principles study of ternary bcc alloys using special quasi-random structures

Abstract Using a combination of exhaustive enumeration and Monte Carlo simulated annealing, we have developed special quasi-random structures (SQSs) for ternary body-centered cubic (bcc) alloys with compositions of A1B1C1, A2B1C1, A6B1C1 and A2B3C3, respectively. The structures possess local pair and multisite correlation functions that closely mimic those of the random bcc alloy. We employed the SQSs to predict the mixing enthalpies, nearest neighbor bond length distributions and electronic density of states of bcc Mo–Nb–Ta and Mo–Nb–V solid solutions. Our convergence tests indicate that even small-sized SQSs can give reliable results. Based on the SQS energetics, the predicting powers of the existing empirical ternary extrapolation models were assessed. The present results suggest that it is important to take into account the ternary interaction parameter in order to accurately describe the thermodynamic behaviors of ternary alloys. The proposed SQSs are quite general and can be applied to other ternary bcc alloys.