It was noted that modelling the consequences of crystalline defects required efficient interaction sampling. Empirical potentials could identify relevant pathways if the energetics and configurations of competing defects were captured. Here, such a potential was developed for an alloy of arbitrary point defect concentration, body-centred cubic α-Fe supersaturated in C. This potential successfully calculated energetically favoured defects, and predicted formation energies and configurations of multicarbon-multivacancy clusters that were not attainable with existing potentials or identified previously via ab initio methods.

Many-Body Potential for Point Defect Clusters in Fe-C Alloys. T.T.Lau, C.J.Först, X.Lin, J.D.Gale, S.Yip, K.J.Van Vliet: Physical Review Letters, 2007, 98[21], 215501