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
  • [21] Atomistic simulation of kink-pairs of screw dislocations in body-centred cubic iron
    Wen, M
    Ngan, AHW
    ACTA MATERIALIA, 2000, 48 (17) : 4255 - 4265
  • [22] Atomistic approach to simulate kink migration and kink-pair formation in silicon: The kinetic activation-relaxation technique
    Eliassen, Simen N. H.
    Friis, Jesper
    Ringdalen, Inga G.
    Mousseau, Normand
    Trochet, Mickael
    Li, Yanjun
    PHYSICAL REVIEW B, 2019, 100 (15)
  • [23] Atomistic simulations of screw dislocations in bcc tungsten: From core structures and static properties to interaction with vacancies
    Xu, Ke
    Niu, Liang-Liang
    Jin, Shuo
    Shu, Xiaolin
    Xie, Hongxian
    Wang, Lifang
    Lu, Guang-Hong
    NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2017, 393 : 174 - 179
  • [24] Dislocation kink-pair energetics and pencil glide in body-centered-cubic crystals
    Ngan, AHW
    Wen, M
    PHYSICAL REVIEW LETTERS, 2001, 87 (07) : 75505 - 1
  • [25] Atomistic simulation of kink structure on edge dislocation in bcc iron
    Chen Li-Qun
    Wang Chong-Yu
    Yu Tao
    CHINESE PHYSICS B, 2008, 17 (02) : 662 - 668
  • [26] Atomistic simulation of kink structure on edge dislocation in bcc iron
    陈丽群
    王崇愚
    于涛
    Chinese Physics B, 2008, 17 (02) : 662 - 668
  • [27] Finite-sized atomistic simulations of screw dislocations
    Shenoy, VB
    Phillips, R
    PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1997, 76 (02): : 367 - 385
  • [28] Atomistic simulations of jog migration on extended screw dislocations
    Vegge, T
    Leffers, T
    Pedersen, OB
    Jacobsen, KW
    MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2001, 319 : 119 - 123
  • [29] Atomistic simulations of (a/2)⟨111⟩ screw dislocations in bcc Mo using a modified generalized pseudopotential theory potential
    Rao, SI
    Woodward, C
    PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 2001, 81 (05): : 1317 - 1327
  • [30] Assessment of hardening due to dislocation loops in bcc iron: Overview and analysis of atomistic simulations for edge dislocations
    Bonny, G.
    Terentyev, D.
    Elena, J.
    Zinovev, A.
    Minov, B.
    Zhurkin, E. E.
    JOURNAL OF NUCLEAR MATERIALS, 2016, 473 : 283 - 289
12345