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Role of magnetism in Cu precipitation in alpha-Fe
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.ORCID iD: 0000-0001-8629-5193
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
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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.

Place, publisher, year, edition, pages
2013. Vol. 88, no 17, 174113- p.
Keyword [en]
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
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Identifiers
URN: urn:nbn:se:kth:diva-137462DOI: 10.1103/PhysRevB.88.174113ISI: 000327314700003Scopus ID: 2-s2.0-84888309333OAI: oai:DiVA.org:kth-137462DiVA: diva2:680128
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
In thesis
1. Theoretical investigation of copper precipitation in steel
Open this publication in new window or tab >>Theoretical investigation of copper precipitation in steel
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:nbn:se:kth:diva-176615 (URN)978-91-7595-728-9 (ISBN)
Public defence
2015-11-13, Sal F3, Lindstedtsvägen 26, KTH, Stockholm, 10:00 (English)
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Note

QC 20151109

Available from: 2015-11-09 Created: 2015-11-09 Last updated: 2015-11-09Bibliographically approved

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Gorbatov, Oleg I.Korzhavyi, Pavel A.

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Physical Review B. Condensed Matter and Materials Physics
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