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Atomic configuration and properties of austenitic steels at finite temperature: Effect of longitudinal spin fluctuations
KTH, School of Industrial Engineering and Management (ITM).
2016 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 94, no 10, 104111Article in journal (Refereed) Published
Abstract [en]

High-temperature atomic configurations of fcc Fe-Cr-Ni alloys with alloy composition close to austenitic steel are studied in statistical thermodynamic simulations with effective interactions obtained in ab initio calculations. The latter are done taking longitudinal spin fluctuations (LSF) into consideration within a quasiclassical phenomenological model. It is demonstrated that the magnetic state affects greatly the alloy properties, and in particular, it is shown that the LSF substantially modify the bonding and interatomic interactions of fcc Fe-Cr-Ni alloys even at ambient conditions. The calculated atomic short-range order is in reasonable agreement with existing experimental data for Fe0.56Cr0.21Ni0.23, which has strong preference for the (001)-type ordering between Ni and Cr atoms. A similar ordering tendency is found for the Fe0.75Cr0.17Ni0.08 alloy composition, which approximately corresponds to the widely used 304 and 316 austenitic steel grades.

Place, publisher, year, edition, pages
American Physical Society , 2016. Vol. 94, no 10, 104111
National Category
Metallurgy and Metallic Materials
URN: urn:nbn:se:kth:diva-193804DOI: 10.1103/PhysRevB.94.104111ISI: 000383141100002OAI: diva2:1039398
Swedish Research Council, 2015-05538EU, European Research CouncilVINNOVA

QC 20161024

Available from: 2016-10-24 Created: 2016-10-11 Last updated: 2016-10-24Bibliographically approved

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Ruban, Andrei V.
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