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 27 条
  • [1] Liquid metal embrittlement-free welds of Zn-coated twinning induced plasticity steels
    Ashiri, Rouholah
    Shamanian, Morteza
    Salimijazi, Hamid Reza
    Haque, Md Anwarul
    Bae, Jin-Hee
    Ji, Chang-Wook
    Chin, Kwang-Geun
    Park, Yeong-Do
    [J]. SCRIPTA MATERIALIA, 2016, 114 : 41 - 47
  • [2] Supercritical area and critical nugget diameter for liquid metal embrittlement of Zn-coated twining induced plasticity steels
    Ashiri, Rouholah
    Hague, Md Anwarul
    Ji, Chang-Wook
    Shamanian, Morteza
    Salimijazi, Hamid Reza
    Park, Yeong-Do
    [J]. SCRIPTA MATERIALIA, 2015, 109 : 6 - 10
  • [3] A first principles investigation of zinc induced embrittlement at grain boundaries in bcc iron
    Bauer, Klaus-Dieter
    Todorova, Mira
    Hingerl, Kurt
    Neugebauer, Joerg
    [J]. ACTA MATERIALIA, 2015, 90 : 69 - 76
  • [4] PROJECTOR AUGMENTED-WAVE METHOD
    BLOCHL, PE
    [J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
  • [5] First-principle investigation of bismuth segregation at Σ5 (012) grain-boundaries in nickel
    Chen Lu
    Peng Ping
    Zhuang Hou-long
    Zhou Dian-wu
    [J]. TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 2006, 16 (s813-s819): : S813 - S819
  • [6] Covalent radii revisited
    Cordero, Beatriz
    Gomez, Veronica
    Platero-Prats, Ana E.
    Reves, Marc
    Echeverria, Jorge
    Cremades, Eduard
    Barragan, Flavia
    Alvarez, Santiago
    [J]. DALTON TRANSACTIONS, 2008, (21) : 2832 - 2838
  • [7] State-of-the-Knowledge on Coating Systems for Hot Stamped Parts
    Fan, Dong Wei
    De Cooman, Bruno C.
    [J]. STEEL RESEARCH INTERNATIONAL, 2012, 83 (05) : 412 - 433
  • [8] Intergranular penetration of liquid gold into stainless steel
    Favez, D.
    Deillon, L.
    Wagniere, J. -D.
    Rappaz, M.
    [J]. ACTA MATERIALIA, 2011, 59 (17) : 6530 - 6537
  • [9] Jung G, 2016, MET MATER INT, V22, P187
  • [10] Zn Penetration in Liquid Metal Embrittled TWIP Steel
    Kang, Heeseung
    Cho, Lawrence
    Lee, Changwook
    De Cooman, Bruno C.
    [J]. METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 2016, 47A (06): : 2885 - 2905
123