Lau Timothy T, Först Clemens J, Lin Xi, Gale Julian D, Yip Sidney, Van Vliet Krystyn J
Department of Materials Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
Phys Rev Lett. 2007 May 25;98(21):215501. doi: 10.1103/PhysRevLett.98.215501. Epub 2007 May 21.
Modeling the consequences of crystalline defects requires efficient interaction sampling. Empirical potentials can identify relevant pathways if the energetics and configurations of competing defects are captured. Here, we develop such a potential for an alloy of arbitrary point defect concentration, body-centered cubic alpha-Fe supersaturated in C. This potential successfully calculates energetically favored defects, and predicts formation energies and configurations of multicarbon-multivacancy clusters that were not attainable with existing potentials or identified previously via ab initio methods.
