中国物理B ›› 2017, Vol. 26 ›› Issue (8): 83601-083601.doi: 10.1088/1674-1056/26/8/083601

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Effect of Ni and vacancy concentration on initial formation of Cu precipitate in Fe-Cu-Ni ternary alloys by molecular dynamics simulation

Ke Liu(刘珂), Li-Juan Hu(胡丽娟), Qiao-Feng Zhang(张巧凤), Yao-Ping Xie(谢耀平), Chao Gao(高超), Hai-Ying Dong(董海英), Wan-Yi Liang(梁婉怡)   

  1. Key Laboratory for Microstructures and Institute of Materials Science, School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China
  • 收稿日期:2017-01-13 修回日期:2017-05-04 出版日期:2017-08-05 发布日期:2017-08-05
  • 通讯作者: Li-Juan Hu E-mail:lijuanhu@shu.edu.cn
  • 基金资助:

    Project supported by the National Natural Science Foundation of China (Grant No. 51301102) and the Science and Technology Commission of Shanghai Municipality, China (Grant No. 15ZR1416000).

Effect of Ni and vacancy concentration on initial formation of Cu precipitate in Fe-Cu-Ni ternary alloys by molecular dynamics simulation

Ke Liu(刘珂), Li-Juan Hu(胡丽娟), Qiao-Feng Zhang(张巧凤), Yao-Ping Xie(谢耀平), Chao Gao(高超), Hai-Ying Dong(董海英), Wan-Yi Liang(梁婉怡)   

  1. Key Laboratory for Microstructures and Institute of Materials Science, School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China
  • Received:2017-01-13 Revised:2017-05-04 Online:2017-08-05 Published:2017-08-05
  • Contact: Li-Juan Hu E-mail:lijuanhu@shu.edu.cn
  • About author:0.1088/1674-1056/26/8/
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Grant No. 51301102) and the Science and Technology Commission of Shanghai Municipality, China (Grant No. 15ZR1416000).

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摘要：

In the present work, the effects of Ni atoms and vacancy concentrations (0.1%, 0.5%, 1.0%) on the formation process of Cu solute clusters are investigated for Fe-1.24%Cu-0.62%Ni alloys by molecular dynamics (MD) simulations. The presence of Ni is beneficial to the nucleation of Cu precipitates and has little effect on coarsening rate in the later stage of aging. This result is caused by reducing the diffusion coefficient of Cu clusters and the dynamic migration of Ni atoms. Additionally, there are little effects of Ni on Cu precipitates as the vacancy concentration reaches up to 1.0%, thereby explaining the embrittlement for reactor pressure vessel (RPV) steel. As a result, the findings can hopefully provide the important information about the essential mechanism of Cu cluster formation and a better understanding of ageing phenomenon of RPV steel. Furthermore, these original results are analyzed with a simple model of Cu diffusion, which suggests that the same behavior could be observed in Cu-containing alloys.

关键词: Cu precipitates, vacancy concentration, Fe-Cu-Ni alloys, molecular dynamics

Abstract:

In the present work, the effects of Ni atoms and vacancy concentrations (0.1%, 0.5%, 1.0%) on the formation process of Cu solute clusters are investigated for Fe-1.24%Cu-0.62%Ni alloys by molecular dynamics (MD) simulations. The presence of Ni is beneficial to the nucleation of Cu precipitates and has little effect on coarsening rate in the later stage of aging. This result is caused by reducing the diffusion coefficient of Cu clusters and the dynamic migration of Ni atoms. Additionally, there are little effects of Ni on Cu precipitates as the vacancy concentration reaches up to 1.0%, thereby explaining the embrittlement for reactor pressure vessel (RPV) steel. As a result, the findings can hopefully provide the important information about the essential mechanism of Cu cluster formation and a better understanding of ageing phenomenon of RPV steel. Furthermore, these original results are analyzed with a simple model of Cu diffusion, which suggests that the same behavior could be observed in Cu-containing alloys.

Key words: Cu precipitates, vacancy concentration, Fe-Cu-Ni alloys, molecular dynamics

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)