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

页码：1767 / 1773

页数：7

共 50 条

[31] Atomistic simulations of kinks in 1/2a⟨111⟩ screw dislocations in bcc tantalum -: art. no. 224101
Wang, GF
Strachan, A
Çagin, T
Goddard, WA
PHYSICAL REVIEW B, 2003, 68 (22)
[32] Mobility of carbon-decorated screw dislocations in bcc iron
Ventelon, Lisa
Caillard, Daniel
Luthi, Berengere
Clouet, Emmanuel
Rodney, David
Willaime, Francois
ACTA MATERIALIA, 2023, 247
[33] Kink-pair nucleation on dislocations under stress in the two-dimensional Frenkel-Kontorova model
Rodney, David
Proville, Laurent
PHYSICAL REVIEW B, 2008, 78 (10)
[34] ON KINKED SCREW DISLOCATIONS IN THE BCC LATTICE .2. KINK ENERGIES AND DOUBLE KINKS
DUESBERY, MS
ACTA METALLURGICA, 1983, 31 (10): : 1759 - 1770
[35] Crack-induced stress, dislocations and acoustic emission by 3-D atomistic simulations in bcc iron
Spielmannova, Alena
Machova, Anna
Hora, Petr
ACTA MATERIALIA, 2009, 57 (14) : 4065 - 4073
[36] Entropy of kink pair formation on screw dislocations: an accelerated molecular dynamics study
Zotov, Nikolay
Grabowski, Blazej
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2022, 30 (06)
[37] THE EFFECT OF SOLUTE CLUSTERS ON SCREW DISLOCATIONS IN BCC ALLOYS
ESTERLING, DM
ARSENAULT, RJ
JOURNAL OF METALS, 1982, 34 (08): : 69 - 69
[38] Atomistic simulations of the interactions of hydrogen with dislocations in fcc metals
Tang, Yizhe
El-Awady, Jaafar A.
PHYSICAL REVIEW B, 2012, 86 (17)
[39] Atomistic Study of the Effect of Hydrogen on the Tendency toward Slip Planarity in Bcc Iron
Zheng, Yuanyuan
Zheng, Gang
Zhang, Kaiyu
Cao, Lili
Yu, Ping
Zhang, Lin
MATERIALS, 2023, 16 (14)
[40] Accurate atomistic simulation of (a/2) ⟨111⟩ screw dislocations and other defects in bcc tantalum
Yang, LH
Söderlind, P
Moriarty, JA
PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 2001, 81 (05): : 1355 - 1385

← 1 2 3 4 5 →