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First-principles theory of the pressure-induced invar effect in FeNi alloys
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-7551-4717
2023 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 107, no 10, article id 104422Article in journal (Refereed) Published
Abstract [en]

The Fe0.64Ni0.36 alloy exhibits an anomalously low thermal expansion at ambient conditions, an effect that is known as the invar effect. Other FexNi1-x alloys do not exhibit this effect at ambient conditions but upon application of pressure even Ni-rich compositions show low thermal expansion, thus called the pressure induced invar effect. We investigate the pressure induced invar effect for FexNi1-x for x = 0.64, 0.50, 0.25 by performing a large set of supercell calculations, taking into account noncollinear magnetic states. We observe anomalies in the equation of states for the three compositions. The anomalies coincide with magnetic transitions from a ferromagnetic state at high volumes to a complex magnetic state at lower volumes. Our results can be interpreted in the model of noncollinear magnetism which relates the invar effect to increasing contribution of magnetic entropy with pressure.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2023. Vol. 107, no 10, article id 104422
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-193382DOI: 10.1103/PhysRevB.107.104422ISI: 000957807000002OAI: oai:DiVA.org:liu-193382DiVA, id: diva2:1754821
Note

Funding Agencies|Knut and Alice Wallenberg Foundation (Wallenberg Scholar Grant) [KAW-2018.0194]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009-00971]; Swedish Research Council (VR) [2019-05403]; Swedish Foundation for Strategic Research (SSF) [FFL 15-0290]; Swedish Research Council [2018-05973]

Available from: 2023-05-04 Created: 2023-05-04 Last updated: 2024-01-08

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