English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Atomistic modelling of light-element co-segregation at structural defects in iron

McEniry, E., Hickel, T., & Neugebauer, J. (2018). Atomistic modelling of light-element co-segregation at structural defects in iron. Procedia Structural Integrity, 13, 1099-1104.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0003-A49E-2 Version Permalink: http://hdl.handle.net/21.11116/0000-0003-A49F-1
Genre: Conference Paper

Files

show Files

Locators

show

Creators

show
hide
 Creators:
McEniry, Eunan1, Author              
Hickel, Tilmann1, Author              
Neugebauer, Jörg2, Author              
Affiliations:
1Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
2Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

Content

show
hide
Free keywords: -
 Abstract: Studying the behaviour of hydrogen in the vicinity of extended defects, such as grain boundaries, dislocations, nanovoids and phase boundaries, is critical in understanding the phenomenon of hydrogen embrittlement. A key complication in this context is the interplay between hydrogen and other segregating elements. Modelling the competition of H with other light elements requires an efficient description of the interactions of compositionally complex systems, with the system sizes needed to appropriately describe extended defects often precluding the use of direct ab initio approaches. In this regard, we have developed novel electronic structure approaches to understand the energetics and mutual interactions of light elements at representative structural features in high-strength ferritic steels. Using this approach, we examine the co-segregation of hydrogen with carbon at chosen grain boundaries in α-iron. We find that the strain introduced by segregated carbon atoms at tilt grain boundaries increases the solubility of hydrogen close to the boundary plane, giving a higher H concentration in the vicinity of the boundary than in a carbon-free case. Via simulated tensile tests, we find that the simultaneous presence of carbon and hydrogen at grain boundaries leads to a significant decrease in the elongation to fracture compared with the carbon-free case. © 2018 The Authors.

Details

show
hide
Language(s): eng - English
 Dates: 2018
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1016/j.prostr.2018.12.231
BibTex Citekey: McEniry20181099
 Degree: -

Event

show
hide
Title: 22nd European Conference on Fracture, ECF 2018
Place of Event: Belgrade, Serbia
Start-/End Date: 2018-08-25 - 2018-09-26

Legal Case

show

Project information

show

Source 1

show
hide
Title: Procedia Structural Integrity
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Amsterdam : Elsevier B.V.
Pages: - Volume / Issue: 13 Sequence Number: - Start / End Page: 1099 - 1104 Identifier: ISSN: 2452-3216
CoNE: https://pure.mpg.de/cone/journals/resource/2452-3216