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Mechanical performance of FeCrCoMnAlx high-entropy alloys from first-principle
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. Uppsala Univ, Div Mat Theory, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Sci & Technol Surface Phys & Chem Lab, Mianyang 621900, Peoples R China..
Sandvik Coromant R&D, S-12680 Stockholm, Sweden..
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2018 (English)In: Materials Chemistry and Physics, ISSN 0254-0584, E-ISSN 1879-3312, Vol. 210, p. 37-42Article in journal (Refereed) Published
Abstract [en]

The elastic parameters and ideal tensile strength in the 10011 direction for the body-centered cubic solid solution phase of FeCrCoMnAlx (0.6 <= x <= 1.5) high-entropy alloys are determined using first-principle alloy theory. Based on the estimated theoretical Curie temperatures, all alloys considered here are predicted to order ferromagnetically at room temperature. The mechanical behaviors are analyzed through the single-crystal and polycrystalline elastic moduli, Pugh ratio, and Debye temperature by making use of a series of phenomenological models. High ideal tensile strength is found for the equiatomic FeCrCoMnAl system, and the intrinsic strength increases with decreasing Al content.

Place, publisher, year, edition, pages
Elsevier, 2018. Vol. 210, p. 37-42
Keywords [en]
High-entropy alloys, Mechanical performance, First-principle calculations
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-226743DOI: 10.1016/j.matchemphys.2017.08.061ISI: 000429762200006OAI: oai:DiVA.org:kth-226743DiVA, id: diva2:1203663
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)Carl Tryggers foundation VINNOVA, 2014-03374
Note

QC 20180504

Available from: 2018-05-04 Created: 2018-05-04 Last updated: 2018-06-01Bibliographically approved
In thesis
1. Quantum-Mechanical Modeling of High-Entropy Alloys
Open this publication in new window or tab >>Quantum-Mechanical Modeling of High-Entropy Alloys
2018 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

High-entropy alloys (HEAs) consisting of multi-principal elements open up a near-infinite compositional space for materials design. Extensive attention has been put on HEAs, and interesting structural, physical and chemical properties are being continuously revealed. Based on first-principle theory, here we focus on the fundamental characteristics of HEAs, as well as on the optimization and prediction of alternative alloy with promising technological applications.

The relative phase stability of different-types of HEAs is investigated from the minimum of structural energy, and the composition-, temperature-, and ordering-induced phase transformations are presented. The elastic properties are discussed through the single-crystal and polycrystalline elastic moduli by making use of a series of phenomenological models. The competition between full slip, twinning, and stacking fault in face-centered cubic HEAs is analyzed by studying the generalized stacking fault energy. The magnetic characteristics are provided through the Heisenberg Hamiltonian model in connection with Monte-Carlo simulation, and the Curie temperature of a large number of cubic HEAs is mapped out with the help of mean-filed approximation. The thermal expansion behavior is estimated by using the Debye-Grüneisen model.

This work provides some fundamental and pioneering theoretical points of view to understand the intrinsic physical mechanisms in HEAs, and reveals alternative opportunities for optimizing and designing properties of materials. The challenge of comprehending the observed complex behavior behind the multi-component nature of HEAs is great, on the other hand, the potential to enhance the underlying theoretical understanding is remarkable.

Place, publisher, year, edition, pages
KTH Royal Institute of Technology, 2018. p. 43
Series
TRITA-ITM-AVL ; 2018:35
National Category
Condensed Matter Physics
Research subject
Materials Science and Engineering
Identifiers
urn:nbn:se:kth:diva-229063 (URN)978-91-7729-765-9 (ISBN)
Public defence
2018-06-12, B2, Brinellvägen 23, Stockholm, 10:00 (English)
Opponent
Supervisors
Available from: 2018-06-01 Created: 2018-05-31 Last updated: 2018-06-01Bibliographically approved

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Li, Xiaoqing

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