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Thermal expansion in FeCrCoNiGa high-entropy alloy from theory and experiment
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Dalarna University, Sweden.
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2017 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 110, no 24, 241902Article in journal (Refereed) Published
Abstract [en]

First-principle alloy theory and key experimental techniques are applied to determine the thermal expansion of FeCrCoNiGa high-entropy alloy. The magnetic transition, observed at 649 K, is accompanied by a significant increase in the thermal expansion coefficient. The phase stability is analyzed as a function of temperature via the calculated free energies accounting for the structural, magnetic, electronic, vibrational and configurational contributions. The single- and polycrystal elastic modulus for the ferro- and paramagnetic states of the face-centered and body-centered cubic phases are presented. By combining the measured and theoretically predicted temperature-dependent lattice parameters, we reveal the structural and magnetic origin of the observed anomalous thermal expansion behavior.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2017. Vol. 110, no 24, 241902
National Category
Other Physics Topics
Identifiers
URN: urn:nbn:se:kth:diva-209983DOI: 10.1063/1.4985724ISI: 000403678300010Scopus ID: 2-s2.0-85020521759OAI: oai:DiVA.org:kth-209983DiVA: diva2:1116858
Funder
The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)Swedish Research CouncilSwedish Foundation for Strategic Research VINNOVA, 2014-03374Carl Tryggers foundation
Note

QC 20170628

Available from: 2017-06-28 Created: 2017-06-28 Last updated: 2017-11-27Bibliographically approved
In thesis
1. Theoretical Investigations of High-Entropy Alloys
Open this publication in new window or tab >>Theoretical Investigations of High-Entropy Alloys
2017 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

High-entropy alloys (HEAs) are composed of multi-principal elements with equal or near-equal concentrations, which open up a vast compositional space for alloy design. Based on first-principle theory, we focus on the fundamental characteristics of the reported HEAs, as well as on the optimization and prediction of alternative HEAs with promising technological applications.

The ab initio calculations presented in the thesis confirm and predict the relatively structural stability of different HEAs, and discuss the composition and temperature-induced phase transformations. The elastic behavior of several HEAs are evaluated through the single-crystal and polycrystalline elastic moduli by making use of a series of phenomenological models. The competition between dislocation full slip, twinning, and martensitic transformation during plastic deformation of HEAs with face-centered cubic phase are analyzed by studying the generalized stacking fault energy. The magnetic moments and magnetic exchange interactions for selected HEAs are calculated, and then applied in the Heisenberg Hamiltonian model in connection with Monte-Carlo simulations to get further insight into the magnetic characteristics including Curie point. The Debye-Grüneisen model is used to estimate the temperature variation of the thermal expansion coefficient.

This work provides specific theoretical points of view to try to understand the intrinsic physical mechanisms behind the observed complex behavior in multi-component systems, and reveals some opportunities for designing and optimizing the properties of materials

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2017. 35 p.
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-218162 (URN)978-91-7729-544-0 (ISBN)
Presentation
2017-11-15, konferensrummet, Brinellvägen 23, Stockholm, 10:00 (English)
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Supervisors
Note

QC 20171127

Available from: 2017-11-27 Created: 2017-11-23 Last updated: 2017-11-27Bibliographically approved

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