Role of magnetism in Cu precipitation in alpha-Fe
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
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.
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
Other Physics Topics
IdentifiersURN: urn:nbn:se:kth:diva-137462DOI: 10.1103/PhysRevB.88.174113ISI: 000327314700003ScopusID: 2-s2.0-84888309333OAI: oai:DiVA.org:kth-137462DiVA: diva2:680128
FunderSwedish Research Council, 15339-91505-33EU, European Research CouncilVinnova
QC 201312172013-12-172013-12-132015-11-09Bibliographically approved