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Modeling of chromium precipitation in Fe-Cr alloys
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.ORCID iD: 0000-0002-6082-8913
KTH, Superseded Departments, Physics.
KTH, Superseded Departments, Physics.
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2004 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 69, 094103- p.Article in journal (Refereed) Published
Abstract [en]

We have implemented a set of Embedded Atom Method (EAM) potentials for simulation of Fe-Cr alloys. The functions for the pure elements were fitted to the respective elastic constants, vacancy formation energy, and thermal expansion coefficients. For Cr, properties of the paramagnetic state were applied, providing a positive Cauchy pressure and hence applicability of the EAM. By relaxing the requirement of reproducing the pressure-volume relation at short interaction distances, stability of the <110> self-interstitial could be obtained. Our Fe-potential gives E-<110>(f)-E-<111>(f)=-0.23 eV. Mixed Fe-Cr pair potentials were fitted to the calculated mixing enthalpy of ferromagnetic Fe-Cr, which is negative for Cr concentrations below 6%. Simulation of thermal aging in Fe-Cr alloys using a potential fitted to the mixing enthalpy of Fe-20Cr exhibited pronounced Cr-precipitation for temperatures below 900 K, in agreement with the phase diagram. No such ordering was observed at any temperature using a potential fitted to the mixing enthalpy of Fe-5Cr. Applied to recoil cascade simulations the new potentials predict a smaller number of surviving defects than potentials found in the literature. We obtain a cascade efficiency of 0.135 NRT for damage energies inbetween 10 and 20 keV. An enhanced probability for Cr atoms to end up in defect structures is observed.

Place, publisher, year, edition, pages
2004. Vol. 69, 094103- p.
Keyword [en]
computer-simulation, alpha-iron, elastic-constants, transition-metals, bcc iron, defect, irradiation, steels, decomposition, temperature
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-8805DOI: 10.1103/PhysRevB.69.094103ISI: 000220812800036Scopus ID: 2-s2.0-2142771770OAI: oai:DiVA.org:kth-8805DiVA: diva2:14242
Note

QC 20101208

Available from: 2005-11-23 Created: 2005-11-23 Last updated: 2017-12-14Bibliographically approved
In thesis
1. Simulation of radiation damage in Fe and Fe-Cr
Open this publication in new window or tab >>Simulation of radiation damage in Fe and Fe-Cr
2005 (English)Licentiate thesis, comprehensive summary (Other scientific)
Abstract [en]

Steel is an important structural material in nuclear reactors used for example in pressure vessels and fast reactor cladding. In reactor environments it has been observed that ferritic steels are more resistant to swelling than the austenitic steels typically used. Much effort has been put into developing basic models of FeCr alloys which can serve as model alloys for describing ferritic steels. As a result, a number of interatomic potentials for Fe and FeCr alloys exist today.

For the work in this thesis, basic material properties coming from experiments or ab initio calculations were used to fit interatomic potentials for Fe, Cr and FeCr implementing both the embedded atom method and the Finnis-Sinclair formalisms. The potentials were then validated by molecular dynamic calculations of material properties such as defect formation energies, migration energies and thermal expansion. Further studies of potential performance were carried out in simulations of radiation damage cascades and thermal aging.

The influence of the interatomic potential on the primary defect state in materials under irradiation was analyzed in a study comparing results obtained using four different potentials. The objective of the study was to find correlations between potential properties and the primary damage state produced in simulations of displacement cascades. The defect evolution and clustering during different cascade stages were also investigated to try to gain a better understanding of these processes.

Place, publisher, year, edition, pages
Stockholm: KTH, 2005. 38 p.
Series
Trita-FYS, ISSN 0280-316X ; 20005:61
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-503 (URN)91-7178-198-6 (ISBN)
Presentation
2005-11-25, Sal FR4, AlbaNova, Roslagstullsbacken 21, Stockholm, 10:00
Opponent
Supervisors
Note
QC 20101208Available from: 2005-11-23 Created: 2005-11-23 Last updated: 2010-12-08Bibliographically approved

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Wallenius, JanneOlsson, Pär

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