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Chin. Phys. B, 2014, Vol. 23(6): 063601    DOI: 10.1088/1674-1056/23/6/063601

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

Zhu Lu-Shan, Zhao Shi-Jin
Key Laboratory for Microstructures, Institute of Materials Science, School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China
Abstract  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).
Keywords:  Cu precipitation      Fe-Cu-Ni ternary alloy      molecular dynamics      first-principles calculations     
Received:  20 October 2013      Published:  15 June 2014
PACS:  36.40.-c (Atomic and molecular clusters)  
  61.82.Bg (Metals and alloys)  
  02.70.Ns (Molecular dynamics and particle methods)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 50931003 and 51301102) and the 085 Project at Shanghai University, China.
Corresponding Authors:  Zhao Shi-Jin     E-mail:

Cite this article: 

Zhu Lu-Shan, Zhao Shi-Jin Influence of Ni on Cu precipitation in Fe–Cu–Ni ternary alloy by an atomic study 2014 Chin. Phys. B 23 063601

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