Influence of Ni on Cu precipitation in Fe-Cu-Ni ternary alloy by an atomic study

LS Zhu and SJ Zhao, CHINESE PHYSICS B, 23, 063601 (2014).

DOI: 10.1088/1674-1056/23/6/063601

The early aging Cu precipitations in Fe-3%Cu and Fe-3%Cu-4%Ni ternary alloys are investigated by molecular dynamics (MD) simulations. The results show that the average size of Cu clusters in Fe-3%Cu-4%Ni alloy is larger than that in Fe-3%Cu alloy. The diffusion of Cu is accelerated by Ni according to the mean square displacement (MSD). Furthermore, the whole formation process of Cu-rich clusters is analyzed in detail, and it is found that the presence of Ni promotes small Cu-rich clusters to be combined into big ones. Ni atoms prefer to stay at the combination positions of small clusters energetically due to a large number of the first nearest neighbor Cu-Ni interactions, which is verified by first- principles calculations based on density functional theory (DFT).

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