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
  • [11] ON THE DIFFUSION-THEORY OF KINK-PAIR FORMATION ON DISLOCATIONS
    MANN, E
    PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1982, 111 (02): : 541 - 553
  • [12] The glide of screw dislocations in bcc Fe: Atomistic static and dynamic simulations
    Chaussidon, Julien
    Fivel, Marc
    Rodney, David
    ACTA MATERIALIA, 2006, 54 (13) : 3407 - 3416
  • [13] First-principles prediction of kink-pair activation enthalpy on screw dislocations in bcc transition metals: V, Nb, Ta, Mo, W, and Fe
    Dezerald, L.
    Proville, L.
    Ventelon, Lisa
    Willaime, F.
    Rodney, D.
    PHYSICAL REVIEW B, 2015, 91 (09)
  • [14] Prediction of the kink-pair formation enthalpy on screw dislocations in α-iron by a line tension model parametrized on empirical potentials and first-principles calculations
    Proville, Laurent
    Ventelon, Lisa
    Rodney, David
    PHYSICAL REVIEW B, 2013, 87 (14)
  • [15] The effect of hydrogen on the electronic structure of kink in bcc iron
    LiQun Chen
    ZhengChen Qiu
    Tao Yu
    ChongYu Wang
    Science in China Series E: Technological Sciences, 2009, 52 : 1212 - 1218
  • [16] The effect of hydrogen on the electronic structure of kink in bcc iron
    CHEN LiQun1
    2 Central Iron and Steel Research Institute
    3 Department of Physics
    4 International Center for Materials Physics
    Science in China(Series E:Technological Sciences), 2009, 52 (05) : 1212 - 1218
  • [17] The effect of hydrogen on the electronic structure of kink in bcc iron
    Chen LiQun
    Qiu ZhengChen
    Yu Tao
    Wang ChongYu
    SCIENCE IN CHINA SERIES E-TECHNOLOGICAL SCIENCES, 2009, 52 (05): : 1212 - 1218
  • [18] Atomistic Simulations of the Effect of Helium on the Dissociation of Screw Dislocations in Nickel
    Xu, Jian
    Wang, Cheng-Bin
    Zhang, Wei
    Ren, Cui-Lan
    Gong, Heng-Feng
    Huai, Ping
    CHINESE PHYSICS LETTERS, 2016, 33 (02)
  • [19] Atomistic Simulations of the Effect of Helium on the Dissociation of Screw Dislocations in Nickel
    许健
    王呈斌
    张伟
    任翠兰
    龚恒风
    怀平
    Chinese Physics Letters, 2016, 33 (02) : 66 - 70
  • [20] Activation enthalpy for kink-pair nucleation on dislocations: Comparison between static and dynamic atomic-scale simulations
    Rodney, David
    PHYSICAL REVIEW B, 2007, 76 (14)
12345