Effect of zinc-doping on tensile strength of Σ5 bcc Fe symmetric tilt grain boundary

被引：29
|
作者：
Peng, Wangjun [1 ,2 ,3 ]
Peng, Hao [1 ,2 ,3 ]
Wu, Guangxin [1 ,3 ]
Zhang, Jieyu [1 ,2 ,3 ]
机构：
[1] Shanghai Univ, State Key Lab Adv Special Steel, Shanghai 200072, Peoples R China
[2] Shanghai Univ, Shanghai Key Lab Adv Ferromet, Shanghai 200072, Peoples R China
[3] Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2020年 / 171卷
基金：
中国国家自然科学基金;
关键词：
FPCTT; Sigma 5 [100] 36.8 degrees bcc Fe STGB; Liquid zinc induced embrittlement; LIQUID-METAL EMBRITTLEMENT; TOTAL-ENERGY CALCULATIONS; SEGREGATION; PENETRATION; IRON; DECOHESION; NICKEL; GA;
D O I：
10.1016/j.commatsci.2019.109204
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Liquid-zinc-induced embrittlement in the Sigma 5 [100] 36.8 degrees symmetric tilt grain boundary (STGB) of bcc Fe is investigated using the first-principles computational tensile test (FPCTT). The result reveals that the strength and ductility of the grain boundary (GB) decrease after zinc doping. In addition, the effect of zinc on the chemical bond and electronic structure of the GB is investigated, and the result shows that Zn segregation either breaks or weakens the surrounding interface of the Fe (2)-Fe (-2) bond, reducing the bond strength. The reasons for the this reduction include both physical and electrochemical factors: The physical factor involves the expansion of the bcc Fe GB, the increase of the Fe (2)-Fe (-2) bond length, and the weakening of the Fe (2)-Fe (-2) bond strength by Zn, while the electrochemical factor involves the formation of a covalent bond between the Zn (1) and Fe (2) atoms, which reduces the charge density between the Fe (2) and Fe (-2) atoms and weakens the Fe (2)-Fe (-2) bond strength.
引用
收藏
页数：7
相关论文
共 50 条
  • [41] THE EFFECT OF A GRAIN-BOUNDARY STRUCTURAL TRANSFORMATION ON SLIDING IN (1010)-TILT ZINC BICRYSTALS
    WATANABE, T
    KIMURA, SI
    KARASHIMA, S
    PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1984, 49 (06): : 845 - 864
  • [42] The effects of hydrogen and vacancy on the tensile deformation behavior of S3 symmetric tilt grain boundaries in pure fe
    Wang, Runsheng
    Cheng, Lin
    Yin, Chaochao
    Lou, Wenjing
    Wu, Kaiming
    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2023, 48 (79) : 30930 - 30948
  • [43] Atomistic investigation of the effects of symmetric tilt grain boundary structures on irradiation response of the α-Fe containing carbon in solution
    Zamzamian, Seyed Mehrdad
    Feghhi, Seyed Amirhossein
    Samadfam, Mohammad
    Darvishzadeh, Maryam
    COMPUTATIONAL MATERIALS SCIENCE, 2019, 166 : 82 - 95
  • [44] Atomistic simulations of effect of hydrogen atoms on mechanical behaviour of an α-Fe with symmetric tilt grain boundaries
    Song, H. Y.
    Li, C. F.
    Geng, S. F.
    An, M. R.
    Xiao, M. X.
    Wang, L.
    PHYSICS LETTERS A, 2018, 382 (35) : 2464 - 2469
  • [45] INVESTIGATION OF THE EFFECTS OF HYDROGEN ATOMS CONCENTRATION ON THE TUNGSTEN SIGMA 5 (310) SYMMETRIC TILT GRAIN BOUNDARY
    Atiku, Kabiru
    Yang, Xue
    PROCEEDINGS OF THE 24TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING, 2016, VOL 5, 2016,
  • [46] Segregation of hydrogen and vacancies at the σ5(210)[001] symmetric tilt grain boundary in Ni and influence on cohesion
    Shen, X. J.
    Connetable, D.
    Andrieu, E.
    Tanguy, D.
    MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2021, 29 (05)
  • [47] Electronic structure of Σ5[100] grain boundary and doping effect in iron
    Song, Q
    Wang, C
    INTERGRANULAR AND INTERPHASE BOUNDARIES IN MATERIALS, IIB98, 1999, 294-2 : 719 - 722
  • [48] Hydrogen embrittlement of a carbon segregated Σ5(310)[001] symmetrical tilt grain boundary in α-Fe
    Tahir, A. M.
    Janisch, R.
    Hartmaier, A.
    MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2014, 612 : 462 - 467
  • [49] Atomistic Investigation of the Grain Boundary Effect on Fracture Mechanisms in BCC Fe Bamboolike Polycrystal Nanowire
    Rahman, Mohd Mahfuzur
    Ashikuzzaman, A. K. M.
    Saha, Rohan
    PROCEEDINGS OF THE 13TH INTERNATIONAL CONFERENCE ON MECHANICAL ENGINEERING (ICME2019), 2021, 2324
  • [50] Effect of zinc oxide as a sintering aid on proton migration across Σ5 (310)/[001] tilt grain boundary of barium zirconate
    Dae-Hee Kim
    Byung-Kook Kim
    Yeong-Cheol Kim
    Journal of Electroceramics, 2013, 30 : 19 - 23
12345