Classical molecular dynamics simulations were used to investigate isobaric melting of defective Cu solids with only one type of defect: intrinsic or extrinsic stacking faults. Bulk melting and nucleation of melt were characterized in terms of order parameters, liquid cluster analysis, and the mean-first-passage-time method. The stacking faults induce negligible reduction in the temperature at melting, and the amount of superheating in these defective solids was the same as the perfect solids. Both homogeneous and heterogeneous nucleation of the melt were observed. The existence of the stacking faults only slightly increased the nucleation rate and the probability of nucleation at heterogeneous nucleation sites. Such observations could be attributed to the low energy of the stacking faults and the extremely high heating rates in molecular dynamics simulations. These results underscore the necessity of considering the effects of rate and defect when interpreting experimental and simulation results as regards, e.g., phase boundaries.

Melting of Defective Cu with Stacking Faults. L.B.Han, Q.An, R.S.Fu, L.Zheng, S.N.Luo: Journal of Chemical Physics. 2009, 130[2], 024508