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research article

Hydrogen–vacancy–dislocation interactions in α-Fe

Tehranchi, A
•
Zhang, X
•
Lu, G
Show more
2016
Modelling and Simulation in Materials Science and Engineering

Atomistic simulations of the interactions between dislocations, hydrogen atoms, and vacancies are studied to assess the viability of a recently proposed mechanism for the formation of nanoscale voids in Fe-based steels in the presence of hydrogen. Quantum-mechanics/molecular-mechanics method calculations confirm molecular statics simulations based on embedded atom method (EAM) potential showing that individual vacancies on the compressive side of an edge dislocation can be transported with the dislocation as it glides. Molecular dynamics simulations based on EAM potential then show, however, that vacancy clusters in the glide plane of an approaching dislocation are annihilated or reduced in size by the creation of a double-jog/climb process that is driven by the huge reduction in energy accompanying vacancy annihilation. The effectiveness of annihilation/reduction processes is not reduced by the presence of hydrogen in the vacancy clusters because typical V-H cluster binding energies are much lower than the vacancy formation energy, except at very high hydrogen content in the cluster. Analysis of a range of configurations indicates that hydrogen plays no special role in stabilizing nanovoids against jog formation processes that shrink voids. Experimental observations of nanovoids on the fracture surfaces of steels must be due to as-yet undetermined processes.

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Type
research article
DOI
10.1088/1361-651X/aa52cb
Web of Science ID

WOS:000391595200001

Author(s)
Tehranchi, A
Zhang, X
Lu, G
Curtin, W A
Date Issued

2016

Publisher

Institute of Physics

Published in
Modelling and Simulation in Materials Science and Engineering
Volume

25

Issue

2

Article Number

025001

Subjects

vacancy–hydrogen cluster

•

DFT calculation

•

jog formation

•

void growth

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LAMMM  
Available on Infoscience
January 17, 2017
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/132936
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