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

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

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
Revised: 12 December 2013
Accepted manuscript online:

PACS:	36.40.-c	(Atomic and molecular clusters)
	61.82.Bg	(Metals and alloys)
	02.70.Ns	(Molecular dynamics and particle methods)
	31.15.E-

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: shijin.zhao@shu.edu.cn

Cite this article:

Zhu Lu-Shan (朱露珊), Zhao Shi-Jin (赵世金) 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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Influence of Ni on Cu precipitation in Fe–Cu–Ni ternary alloy by an atomic study

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