The Hydrogen Cold Work Peak in BCC Iron: Revisited, with First Principles Calculations and Implications for Hydrogen Embrittlement
Autor(a) principal: | |
---|---|
Data de Publicação: | 2018 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Materials research (São Carlos. Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392018000800214 |
Resumo: | We examine experimental and theoretical results on the cold-work (Snoek-Köster) peak in bcc Fe due to H using density functional theory (DFT). We reaffirm that Seeger’s interpretation of the H cold-work peak (Hcwp), involving motion of H with kinks on non-screw dislocations associated with the intrinsic-dislocation α peak, has experimental backing. Use of the solute-dragging theory of Schoeck suggests a H-mixed dislocation binding energy of 0.3 eV. The theory of Hirth, that the Hcwp involves H-screw dislocation interaction manifested as the temperature-reduced intrinsic-dislocation γ peak by the presence of H, has merit in that our DFT calculations disclose a similar magnitude, 0.2 eV, of H-screw dislocation binding. This result offers support for models of H-enhanced localized plasticity of H embrittlement. We also explore possible roles of H-vacancy binding, shown by DFT to be characterized by a binding energy of 0.6 eV, in H trapping and H embrittlement and lesser effects of H-solute binding involving small binding energies of ~ 0.1 eV. |
id |
ABMABCABPOL-1_2544e3da25d9ad46f111f8462bb7c0ca |
---|---|
oai_identifier_str |
oai:scielo:S1516-14392018000800214 |
network_acronym_str |
ABMABCABPOL-1 |
network_name_str |
Materials research (São Carlos. Online) |
repository_id_str |
|
spelling |
The Hydrogen Cold Work Peak in BCC Iron: Revisited, with First Principles Calculations and Implications for Hydrogen EmbrittlementHydrogen in IronCold Work PeakDensity Functional TheoryWe examine experimental and theoretical results on the cold-work (Snoek-Köster) peak in bcc Fe due to H using density functional theory (DFT). We reaffirm that Seeger’s interpretation of the H cold-work peak (Hcwp), involving motion of H with kinks on non-screw dislocations associated with the intrinsic-dislocation α peak, has experimental backing. Use of the solute-dragging theory of Schoeck suggests a H-mixed dislocation binding energy of 0.3 eV. The theory of Hirth, that the Hcwp involves H-screw dislocation interaction manifested as the temperature-reduced intrinsic-dislocation γ peak by the presence of H, has merit in that our DFT calculations disclose a similar magnitude, 0.2 eV, of H-screw dislocation binding. This result offers support for models of H-enhanced localized plasticity of H embrittlement. We also explore possible roles of H-vacancy binding, shown by DFT to be characterized by a binding energy of 0.6 eV, in H trapping and H embrittlement and lesser effects of H-solute binding involving small binding energies of ~ 0.1 eV.ABM, ABC, ABPol2018-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392018000800214Materials Research v.21 suppl.2 2018reponame:Materials research (São Carlos. Online)instname:Universidade Federal de São Carlos (UFSCAR)instacron:ABM ABC ABPOL10.1590/1980-5373-mr-2017-0868info:eu-repo/semantics/openAccessGibala,RonaldCounts,William ArthurWolverton,Christophereng2018-06-19T00:00:00Zoai:scielo:S1516-14392018000800214Revistahttp://www.scielo.br/mrPUBhttps://old.scielo.br/oai/scielo-oai.phpdedz@power.ufscar.br1980-53731516-1439opendoar:2018-06-19T00:00Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR)false |
dc.title.none.fl_str_mv |
The Hydrogen Cold Work Peak in BCC Iron: Revisited, with First Principles Calculations and Implications for Hydrogen Embrittlement |
title |
The Hydrogen Cold Work Peak in BCC Iron: Revisited, with First Principles Calculations and Implications for Hydrogen Embrittlement |
spellingShingle |
The Hydrogen Cold Work Peak in BCC Iron: Revisited, with First Principles Calculations and Implications for Hydrogen Embrittlement Gibala,Ronald Hydrogen in Iron Cold Work Peak Density Functional Theory |
title_short |
The Hydrogen Cold Work Peak in BCC Iron: Revisited, with First Principles Calculations and Implications for Hydrogen Embrittlement |
title_full |
The Hydrogen Cold Work Peak in BCC Iron: Revisited, with First Principles Calculations and Implications for Hydrogen Embrittlement |
title_fullStr |
The Hydrogen Cold Work Peak in BCC Iron: Revisited, with First Principles Calculations and Implications for Hydrogen Embrittlement |
title_full_unstemmed |
The Hydrogen Cold Work Peak in BCC Iron: Revisited, with First Principles Calculations and Implications for Hydrogen Embrittlement |
title_sort |
The Hydrogen Cold Work Peak in BCC Iron: Revisited, with First Principles Calculations and Implications for Hydrogen Embrittlement |
author |
Gibala,Ronald |
author_facet |
Gibala,Ronald Counts,William Arthur Wolverton,Christopher |
author_role |
author |
author2 |
Counts,William Arthur Wolverton,Christopher |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Gibala,Ronald Counts,William Arthur Wolverton,Christopher |
dc.subject.por.fl_str_mv |
Hydrogen in Iron Cold Work Peak Density Functional Theory |
topic |
Hydrogen in Iron Cold Work Peak Density Functional Theory |
description |
We examine experimental and theoretical results on the cold-work (Snoek-Köster) peak in bcc Fe due to H using density functional theory (DFT). We reaffirm that Seeger’s interpretation of the H cold-work peak (Hcwp), involving motion of H with kinks on non-screw dislocations associated with the intrinsic-dislocation α peak, has experimental backing. Use of the solute-dragging theory of Schoeck suggests a H-mixed dislocation binding energy of 0.3 eV. The theory of Hirth, that the Hcwp involves H-screw dislocation interaction manifested as the temperature-reduced intrinsic-dislocation γ peak by the presence of H, has merit in that our DFT calculations disclose a similar magnitude, 0.2 eV, of H-screw dislocation binding. This result offers support for models of H-enhanced localized plasticity of H embrittlement. We also explore possible roles of H-vacancy binding, shown by DFT to be characterized by a binding energy of 0.6 eV, in H trapping and H embrittlement and lesser effects of H-solute binding involving small binding energies of ~ 0.1 eV. |
publishDate |
2018 |
dc.date.none.fl_str_mv |
2018-01-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392018000800214 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392018000800214 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/1980-5373-mr-2017-0868 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
ABM, ABC, ABPol |
publisher.none.fl_str_mv |
ABM, ABC, ABPol |
dc.source.none.fl_str_mv |
Materials Research v.21 suppl.2 2018 reponame:Materials research (São Carlos. Online) instname:Universidade Federal de São Carlos (UFSCAR) instacron:ABM ABC ABPOL |
instname_str |
Universidade Federal de São Carlos (UFSCAR) |
instacron_str |
ABM ABC ABPOL |
institution |
ABM ABC ABPOL |
reponame_str |
Materials research (São Carlos. Online) |
collection |
Materials research (São Carlos. Online) |
repository.name.fl_str_mv |
Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR) |
repository.mail.fl_str_mv |
dedz@power.ufscar.br |
_version_ |
1754212673671659520 |