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First-principles modeling of the Invar effect in Fe65Ni35 by the spin-wave method
KTH, Superseded Departments, Materials Science and Engineering.
2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 95, no 17, 174432Article in journal (Refereed) Published
Abstract [en]

Thermal lattice expansion of the Invar Fe0.65Ni0.35 alloy is investigated in first-principles calculations using the spin-wave method, which is generalized here for the ferromagnetic state with short-range order. It is shown that magnetic short-range order effects make a substantial contribution to the equilibrium lattice constant and cannot be neglected in the accurate ab initio modeling of the thermal expansion in Fe-Ni alloys. We also demonstrate that at high temperatures, close to and above the magnetic transition, magnetic entropy associated with transverse and longitudinal spin fluctuations yields a noticeable contribution to the equilibrium lattice constant. The obtained theoretical results for the temperature dependent lattice constant are in semiquantitative agreement with the experimental data apart from the region close the magnetic transition.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2017. Vol. 95, no 17, 174432
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-208724DOI: 10.1103/PhysRevB.95.174432ISI: 000401997600002OAI: oai:DiVA.org:kth-208724DiVA: diva2:1109182
Note

QC 2017-06-13

Available from: 2017-06-13 Created: 2017-06-13 Last updated: 2017-06-13Bibliographically approved

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Ruban, Andrei V.
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