中国物理B ›› 2014, Vol. 23 ›› Issue (6): 63601-063601.doi: 10.1088/1674-1056/23/6/063601

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

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

朱露珊, 赵世金   

  1. Key Laboratory for Microstructures, Institute of Materials Science, School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China
  • 收稿日期:2013-10-20 修回日期:2013-12-12 出版日期:2014-06-15 发布日期:2014-06-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 50931003 and 51301102) and the 085 Project at Shanghai University, China.

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

Zhu Lu-Shan (朱露珊), Zhao Shi-Jin (赵世金)   

  1. Key Laboratory for Microstructures, Institute of Materials Science, School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China
  • Received:2013-10-20 Revised:2013-12-12 Online:2014-06-15 Published:2014-06-15
  • Contact: Zhao Shi-Jin E-mail:shijin.zhao@shu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 50931003 and 51301102) and the 085 Project at Shanghai University, China.

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摘要： 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).

关键词: Cu precipitation, Fe-Cu-Ni ternary alloy, molecular dynamics, first-principles calculations

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).

Key words: Cu precipitation, Fe-Cu-Ni ternary alloy, molecular dynamics, first-principles calculations

中图分类号:  (Atomic and molecular clusters)

  • 36.40.-c
61.82.Bg (Metals and alloys) 02.70.Ns (Molecular dynamics and particle methods)