中国物理B ›› 2021, Vol. 30 ›› Issue (11): 116107-116107.doi: 10.1088/1674-1056/ac0780

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Molecular dynamics simulations of dopant effectson lattice trapping of cracks in Ni matrix

Shulan Liu(刘淑兰) and Huijing Yang(杨会静)†   

  1. School of Physical Science and Technology, Tangshan Normal University, Tangshan 063000, China
  • 收稿日期:2021-04-19 修回日期:2021-05-25 接受日期:2021-06-03 出版日期:2021-10-13 发布日期:2021-11-03
  • 通讯作者: Huijing Yang E-mail:yanghj619@126.com
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 11604237), the Natural Science Foundation of Hebei Province of China (Grant Nos. E2019105073 and E2015105079), the Scientific Research Foundation of Tangshan Normal University of China (Grant Nos. 2016A06 and 2020C03), and the Department of Education of Guangdong Province, China (Grant No. 2019GKTSCX128).

Molecular dynamics simulations of dopant effectson lattice trapping of cracks in Ni matrix

Shulan Liu(刘淑兰) and Huijing Yang(杨会静)†   

  1. School of Physical Science and Technology, Tangshan Normal University, Tangshan 063000, China
  • Received:2021-04-19 Revised:2021-05-25 Accepted:2021-06-03 Online:2021-10-13 Published:2021-11-03
  • Contact: Huijing Yang E-mail:yanghj619@126.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 11604237), the Natural Science Foundation of Hebei Province of China (Grant Nos. E2019105073 and E2015105079), the Scientific Research Foundation of Tangshan Normal University of China (Grant Nos. 2016A06 and 2020C03), and the Department of Education of Guangdong Province, China (Grant No. 2019GKTSCX128).

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摘要： Molecular dynamic analysis was performed on pure and doped (by Re, Ru, Co or W) Ni at 300 K using the embedded-atom-method (EAM) potentials to understand the crack formation of the doped Ni matrix in the (010)[001] orientation. When Ni was doped with Re, Ru, and W, the matrix demonstrated increased lattice trapping limits and, as a result, improved the mechanical properties. Consequently, this prevented the bond breakage at the crack tips and promoted crack healing. The average atomic and surface energy values increased when Re, Ru, and W were added. Analysis of these energy increase helped us to understand the influence these elements had on the lattice trapping limits. The fracture strength of the Ni matrix at 300 K increased because of the formation of the stronger Ni-Re, Ni-Ru, and Ni-W bonds. At the same time, doping the Ni matrix with Co did not demonstrate any strengthening effects because of the formation of Co-Ni bonds, which are weaker than the Ni-Ni bonds. Out of all dopants tested in this work, Ni doping with W showed the best results.

关键词: alloying elements, doping, Ni crack, lattice trapping

Abstract: Molecular dynamic analysis was performed on pure and doped (by Re, Ru, Co or W) Ni at 300 K using the embedded-atom-method (EAM) potentials to understand the crack formation of the doped Ni matrix in the (010)[001] orientation. When Ni was doped with Re, Ru, and W, the matrix demonstrated increased lattice trapping limits and, as a result, improved the mechanical properties. Consequently, this prevented the bond breakage at the crack tips and promoted crack healing. The average atomic and surface energy values increased when Re, Ru, and W were added. Analysis of these energy increase helped us to understand the influence these elements had on the lattice trapping limits. The fracture strength of the Ni matrix at 300 K increased because of the formation of the stronger Ni-Re, Ni-Ru, and Ni-W bonds. At the same time, doping the Ni matrix with Co did not demonstrate any strengthening effects because of the formation of Co-Ni bonds, which are weaker than the Ni-Ni bonds. Out of all dopants tested in this work, Ni doping with W showed the best results.

Key words: alloying elements, doping, Ni crack, lattice trapping

中图分类号:  (Metals and alloys)

  • 61.82.Bg
62.20.mm (Fracture) 62.20.mt (Cracks) 82.20.Wt (Computational modeling; simulation)