Body-centered cubic Cu precipitates were investigated using empirical N-body potentials fitted to experimental values of face-centered cubic Cu and using first-principle calculations, and the validity of applying these face-centered cubic empirical potentials to body-centered cubic Cu precipitates was examined. The atomic distance, cohesive energy and atomic volume in body-centered cubic Fe, face-centered cubic Cu and body-centered cubic Cu for the two calculations were compared. The magnitude correlation of the atomic distance was different for the two calculations. The vacancy formation energy in an Fe–Cu alloy system for the two calculations was compared and the dependence of the vacancy formation energy on the vacancy position was found to be the same for both calculations when the defect structure was fully relaxed.

Comparison of Interaction between Cu Precipitate and Vacancy in Fe using First-Principle Calculations and Empirical N-Body Potential Calculations. K.Sato, T.Ihara, H.Sakurai, T.Yoshiie, Q.Xu: Computational Materials Science, 2009, 47[2], 521-5