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Longitudinal spin fluctuation contribution to thermal lattice expansion of paramagnetic Fe
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.ORCID-id: 0000-0001-7724-8299
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.ORCID-id: 0000-0001-9317-6205
Vise andre og tillknytning
2017 (engelsk)Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 95, nr 5, artikkel-id 054426Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Using an efficient first-principles computational scheme for paramagnetic body-centered cubic (bcc) and face-centered cubic (fcc) Fe, we investigate the impact of thermal longitudinal spin fluctuations (LSFs) on the thermal lattice expansion. The equilibrium physical parameters are derived from the self-consistent Helmholtz free energy, in which the LSFs are considered within the adiabatic approximation and the anharmonic lattice vibration effect is included using the Debye-Grüneisen model taking into account the interplay between thermal, magnetic, and elastic degrees of freedom. Thermal LSFs are energetically more favorable in the fcc phase than in the bcc one giving a sizable contribution to the linear thermal expansion of γ-Fe. The present scheme leads to accurate temperature-dependent equilibrium Wigner-Seitz radius, bulk modulus, and Debye temperature within the stability fields of the two phases and demonstrates the importance of thermal spin fluctuations in paramagnetic Fe.

sted, utgiver, år, opplag, sider
American Physical Society, 2017. Vol. 95, nr 5, artikkel-id 054426
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-207999DOI: 10.1103/PhysRevB.95.054426ISI: 000394655800005Scopus ID: 2-s2.0-85014515470OAI: oai:DiVA.org:kth-207999DiVA, id: diva2:1106848
Merknad

QC 2017-06-08

Tilgjengelig fra: 2017-06-08 Laget: 2017-06-08 Sist oppdatert: 2024-03-18bibliografisk kontrollert
Inngår i avhandling
1. Finite-temperature Properties of Paramagnetic Iron-based Alloys from Longitudinal Spin Fluctuations
Åpne denne publikasjonen i ny fane eller vindu >>Finite-temperature Properties of Paramagnetic Iron-based Alloys from Longitudinal Spin Fluctuations
2018 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
sted, utgiver, år, opplag, sider
Stockholm: KTH Royal Institute of Technology, 2018. s. 70
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Forskningsprogram
Teknisk materialvetenskap
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urn:nbn:se:kth:diva-302782 (URN)978-91-7729-762-8 (ISBN)
Disputas
2018-06-14, B2, Brinellvägen 23, Stockholm, 10:00 (engelsk)
Merknad

QC 20211001

Tilgjengelig fra: 2021-10-08 Laget: 2021-10-01 Sist oppdatert: 2022-06-25bibliografisk kontrollert

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Dong, ZhihuaLi, WeiSchönecker, StephanVitos, Levente

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