Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Theoretical investigation of copper precipitation in steel
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0001-8629-5193
2015 (English)Doctoral thesis, comprehensive summary (Other academic)
Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2015. , xii, 62 p.
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-176615ISBN: 978-91-7595-728-9 (print)OAI: oai:DiVA.org:kth-176615DiVA: diva2:867974
Public defence
2015-11-13, Sal F3, Lindstedtsvägen 26, KTH, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20151109

Available from: 2015-11-09 Created: 2015-11-09 Last updated: 2015-11-09Bibliographically approved
List of papers
1. Role of magnetism in Cu precipitation in alpha-Fe
Open this publication in new window or tab >>Role of magnetism in Cu precipitation in alpha-Fe
Show others...
2013 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 88, no 17, 174113- p.Article in journal (Refereed) Published
Abstract [en]

The temperature-dependent solubility of Cu in alpha-Fe and initial stages of Cu precipitation are investigated in first-principles calculations and statistical thermodynamic and kinetic modeling based on ab initio effective interactions. We demonstrate that the weakening of the phase separation tendency with increasing temperature, especially close to the magnetic phase transition, is related to the strong dependence of the "chemical" interactions on the global magnetic state. At the same time, our calculations demonstrate that the vibrational contribution obtained in the quasiharmonic approximation is relatively small for temperatures near the Curie point. The results of Monte Carlo simulations of Cu solubility and clustering are in good agreement with experimental data.

Keyword
Pressure-Vessel Steels, Angle Neutron-Scattering, Monte-Carlo Simulations, Positron-Annihilation Spectroscopy, Resolution Electron-Microscopy, Functional Perturbation-Theory, Vacancy-Solute Interactions, Initio Molecular-Dynamics, Tomographic Atom-Probe, 111 Screw Dislocation
National Category
Other Physics Topics
Identifiers
urn:nbn:se:kth:diva-137462 (URN)10.1103/PhysRevB.88.174113 (DOI)000327314700003 ()2-s2.0-84888309333 (Scopus ID)
Funder
Swedish Research Council, 15339-91505-33EU, European Research CouncilVinnova
Note

QC 20131217

Available from: 2013-12-17 Created: 2013-12-13 Last updated: 2017-12-06Bibliographically approved
2. Effect of Ni and Mn on the formation of Cu precipitates in α-Fe
Open this publication in new window or tab >>Effect of Ni and Mn on the formation of Cu precipitates in α-Fe
2015 (English)In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 102, 11-14 p.Article in journal (Refereed) Published
Abstract [en]

Decomposition in bcc Fe-Cu-Ni and Fe-Cu-Mn alloys is studied using statistical thermodynamics simulations with ab initio effective interactions. It is demonstrated that magnetic state strongly affects the effective interactions in these systems, substantially increasing phase separation tendency with magnetization. Simulations show that Ni is promoting precipitation of Cu by segregating to the precipitate matrix interface, while Mn produces almost no effect distributing more homogeneously in the system. The obtained distributions of Ni and Mn are in good agreement with experimental data.

Keyword
Iron-based alloys, Fe-Cu, Precipitation, Ab initio based modeling
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-171667 (URN)10.1016/j.scriptamat.2015.01.016 (DOI)000353090600003 ()2-s2.0-84926218307 (Scopus ID)
Funder
Swedish Research Council, 15339-91505-33
Note

QC 20150813

Available from: 2015-08-13 Created: 2015-08-05 Last updated: 2017-12-04Bibliographically approved
3. Vacancy-solute interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations
Open this publication in new window or tab >>Vacancy-solute interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations
Show others...
2011 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 419, no 1-3, 248-255 p.Article in journal (Refereed) Published
Abstract [en]

Vacancy-solute interactions play a crucial role in diffusion-controlled processes, such as ordering or decomposition, which occur in alloys under heat treatment or under irradiation. Detailed knowledge of these interactions is important for predicting long-term behavior of nuclear materials (such as reactor steels and nuclear-waste containers) as well as for advancing our general understanding of kinetic processes in alloys. Using first-principles calculations based on the density functional theory and employing the locally self-consistent Green's function technique, we develop a database of vacancy-solute interactions in dilute alloys of bcc Fe with 3p (Al, Si, P, S), 3d (Sc-Cu), and 4d (Y-Ag) elements. Unrelaxed interactions within the first three coordination shells have been computed in the ferromagnetic state as well as in the paramagnetic (disordered local moment) state of the iron matrix. Magnetism is found to have a strong effect on the vacancy-solute interactions. Implications of the obtained results for interpreting the effects of vacancy trapping and enhanced impurity diffusion are discussed.

National Category
Physical Chemistry Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-75554 (URN)10.1016/j.jnucmat.2011.09.002 (DOI)000298936600031 ()2-s2.0-80053540955 (Scopus ID)
Funder
Swedish Research Council, 90399101
Note

QC 20120206

Available from: 2012-02-06 Created: 2012-02-06 Last updated: 2015-11-09Bibliographically approved
4. Effect of magnetism on the solubility of 3d elements in BCC iron: Results of first-principle investigations
Open this publication in new window or tab >>Effect of magnetism on the solubility of 3d elements in BCC iron: Results of first-principle investigations
Show others...
2013 (English)In: Physics of metals and metallography, ISSN 0031-918X, E-ISSN 1555-6190, Vol. 114, no 8, 642-653 p.Article in journal (Refereed) Published
Abstract [en]

The methods of quantum-mechanical simulation have been used to study alloys of bcc iron with 3d transition metals in the ferromagnetic and paramagnetic states. It has been shown that the main factor that determines the solubility of the 3d elements is their electronic structure. The energy of the solution, mixing, and effective interatomic interactions vary regularly depending on the position of the element in the Periodic Table and on the magnetic state of the matrix. In some cases, depending on the magnetic state, changes in these quantities lead to the violation of the Hume-Rothery rules that determine the solubility of substitutional elements in alloys. The results obtained help us to understand the microscopic mechanisms that determine the solubility of alloying elements and their effect on the phase stability and structural state of steels.

Keyword
first-principle calculations, electronic structure, magnetism, iron alloys, solubility of alloying elements
National Category
Metallurgy and Metallic Materials
Identifiers
urn:nbn:se:kth:diva-128492 (URN)10.1134/S0031918X13080036 (DOI)000323277200002 ()2-s2.0-84884302467 (Scopus ID)
Note

QC 20130913

Available from: 2013-09-13 Created: 2013-09-12 Last updated: 2017-12-06Bibliographically approved

Open Access in DiVA

No full text

Authority records BETA

Gorbatov, Oleg

Search in DiVA

By author/editor
Gorbatov, Oleg
By organisation
Materials Science and Engineering
Materials Engineering

Search outside of DiVA

GoogleGoogle Scholar

isbn
urn-nbn

Altmetric score

isbn
urn-nbn
Total: 348 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf