Many-body potential for point defect clusters in Fe-C alloys.
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.
Department of Materials Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
Timothy T
TT
Lau
Clemens J
CJ
Först
Xi
X
Lin
Julian D
JD
Gale
Sidney
S
Yip
Krystyn J
KJ
Van Vliet