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Thermal Expansion, Elastic and Magnetic Properties of FeCoNiCu-Based High-Entropy Alloys Using First-Principle Theory
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
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2017 (English)In: JOM: The Member Journal of TMS, ISSN 1047-4838, E-ISSN 1543-1851, Vol. 69, no 11, p. 2107-2112Article in journal (Refereed) Published
Abstract [en]

The effects of V, Cr, and Mn on the magnetic, elastic, and thermal properties of FeCoNiCu high-entropy alloy are studied by using the exact muffin-tin orbitals method in combination with the coherent potential approximation. The calculated lattice parameters and Curie temperatures in the face-centered-cubic structure are in line with the available experimental and theoretical data. A significant change in the magnetic behavior is revealed when adding equimolar V, Cr, and Mn to the host composition. The three independent single-crystal elastic constants are computed using a finite strain technique, and the polycrystalline elasticity parameters including shear modulus, Young's modulus, Pugh ratio, Poisson's ratio, and elastic anisotropy are derived and discussed. The effects of temperature on the structural parameters are determined by making use of the Debye-Gruneisen model. It is found that FeCoNiCuCr possesses a slightly larger thermal expansion coefficient than do the other alloys considered here.

Place, publisher, year, edition, pages
SPRINGER , 2017. Vol. 69, no 11, p. 2107-2112
National Category
Other Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-217027DOI: 10.1007/s11837-017-2565-6ISI: 000412849100005Scopus ID: 2-s2.0-85028756402OAI: oai:DiVA.org:kth-217027DiVA, id: diva2:1160158
Note

QC 20171124

Available from: 2017-11-24 Created: 2017-11-24 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
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Available from: 2018-06-01 Created: 2018-05-31 Last updated: 2018-06-01Bibliographically approved

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