Melting of defective Cu with stacking faults.
We conduct classical molecular dynamics simulations to investigate isobaric melting of defective Cu solids with only one type of defect: intrinsic or extrinsic stacking faults. We characterize bulk melting and nucleation of melt 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 is the same as the perfect solids. Both homogeneous and heterogeneous nucleations of melt are observed. The existence of the stacking faults only slightly increases the nucleation rate and the probability of nucleation at heterogeneous nucleation sites. Such observations can 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.
Han
Li-Bo
LB
School of Earth and Space Sciences, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
An
Qi
Q
Fu
Rong-Shan
RS
Zheng
Lianqing
L
Luo
Sheng-Nian
SN
D003300:Copper / Q000737:chemistry*; D005615:Freezing; D011789:Quantum Theory
D003300:Copper