Atomistic simulations of effect of hydrogen on kink-pair energetics of screw dislocations in bcc iron

被引：64
|
作者：
Wen, M [1 ]
Fukuyama, S [1 ]
Yokogawa, K [1 ]
机构：
[1] Natl Inst Adv Ind Sci & Technol, Inst Struct & Engn Mat, AIST Chugo Ku, Hiroshima 7370197, Japan
来源：
ACTA MATERIALIA | 2003年 / 51卷 / 06期
关键词：
dislocation mobility; interstitials; iron; hydrogen embrittlement; simulation;
D O I：
10.1016/S1359-6454(02)00575-X
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Atomistic simulations are conducted on the hydrogen-affected kinking process of a screw dislocation in iron by the nudged elastic band method. We find that when a kink pair nucleates at hydrogen, the activation energy is decreased by the transition of hydrogen to a stronger binding site, while it is increased by the transition to a weaker binding site. When a kink pair meets hydrogen during expanding, the sideward motion of the kink pair is impeded by hydrogen. The simulation provides an insight into the complex atomistic process of hydrogen-induced softening and hardening. (C) 2003 Acta Materialia Inc. Published by Elsevier Science Ltd. All rights reserved.
引用
收藏
页码：1767 / 1773
页数：7
相关论文
共 50 条
  • [41] Atomistic simulations of cross-slip of jogged screw dislocations in copper
    Vegge, T
    Rasmussen, T
    Leffers, T
    Pedersen, OB
    Jacobsen, KW
    PHILOSOPHICAL MAGAZINE LETTERS, 2001, 81 (03) : 137 - 144
  • [42] Atomistic simulations of dislocations in a model BCC multicomponent concentrated solid solution alloy
    Rao, S. I.
    Varvenne, C.
    Woodward, C.
    Parthasarathy, T. A.
    Miracle, D.
    Senkov, O. N.
    Curtin, W. A.
    ACTA MATERIALIA, 2017, 125 : 311 - 320
  • [43] Effect of magnetic disorder on Cr interaction with 1/2⟨111⟩ screw dislocations in bcc iron
    Casillas-Trujillo, Luis
    Alling, Bjorn
    JOURNAL OF APPLIED PHYSICS, 2023, 133 (12)
  • [44] Simulations of the atomic structure, energetics, and cross slip of screw dislocations in copper
    Rasmussen, T
    Jacobsen, KW
    Leffers, T
    Pedersen, OB
    PHYSICAL REVIEW B, 1997, 56 (06): : 2977 - 2990
  • [45] First-principles study on the mobility of screw dislocations in bcc iron
    Itakura, M.
    Kaburaki, H.
    Yamaguchi, M.
    ACTA MATERIALIA, 2012, 60 (09) : 3698 - 3710
  • [46] Atomistic study of hydrogen behavior around dislocations in α iron
    Lu, Tao
    Xu, Yu-Ping
    Pan, Xin-Dong
    Zhou, Hai-Shan
    Ding, Fang
    Yang, Zhongshi
    Niu, Guo-Jian
    Luo, Guang-Nan
    Li, Xiao-Chun
    Gao, Fei
    JOURNAL OF NUCLEAR MATERIALS, 2018, 510 : 219 - 228
  • [47] Electronic effect of boron impurity on the kink in bcc iron
    Chen, L. Q.
    Qiu, Z. C.
    Wang, C. Y.
    Yu, T.
    JOURNAL OF ALLOYS AND COMPOUNDS, 2007, 428 (1-2) : 49 - 53
  • [48] Hydrogen trapping energetics at BCC iron-helium interfaces
    Bergstrom, Z. J.
    Yang, L.
    Wirth, B. D.
    JOURNAL OF NUCLEAR MATERIALS, 2022, 572
  • [49] Energetics of small hydrogen-vacancy clusters in bcc iron
    Hayward, Erin
    Deo, Chaitanya
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2011, 23 (42)
  • [50] INTERACTION OF GEOMETRICAL KINKS WITH HYDROGEN FOR SCREW DISLOCATIONS IN IRON
    SAN JUAN, J
    NO, ML
    FANTOZZI, G
    ESNOUF, C
    JOURNAL DE PHYSIQUE, 1987, 48 (C-8): : 191 - 196
12345