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Thermal spin fluctuation effect on the elastic constants of paramagnetic Fe from first principles
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik. Chongqing University, China.
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. (ENHETEN EGENSKAPER)ORCID-id: 0000-0001-9317-6205
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.ORCID-id: 0000-0001-6482-1404
Vise andre og tillknytning
2015 (engelsk)Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 92, nr 22, artikkel-id 224420Artikkel i tidsskrift (Fagfellevurdert) Published
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Text
Abstract [en]

We investigate the impact of longitudinal thermal spin fluctuations on the temperature dependence of the elastic constants of paramagnetic body-centered-cubic (bcc) and face-centered-cubic (fcc) Fe. Based on a series of constrained local magnetic moment calculations, the spin fluctuation distribution is established using Boltzmann statistics and involving the Jacobian weight, and a temperature-dependent quadratic mean moment is introduced that accurately represents the spin fluctuation state as a function of temperature. We show that with increasing temperature, c' and c(44) for the fcc phase and c(44) for the bcc phase decrease at different rates due to different magnetoelastic coupling strengths. In contrast, c' in the bcc phase exhibits relatively high thermal stability. Longitudinal thermal spin fluctuations diminish the softening of both elastic constants in either phase and have comparatively large contributions in the fcc phase. In both bcc and fcc Fe, c(44) has a larger temperature factor than c'. On the other hand, c' is more sensitive to the longitudinal thermal spin fluctuations, which balance the volume-induced softening by 21.6% in fcc Fe.

sted, utgiver, år, opplag, sider
American Physical Society , 2015. Vol. 92, nr 22, artikkel-id 224420
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URN: urn:nbn:se:kth:diva-180495DOI: 10.1103/PhysRevB.92.224420ISI: 000366500200003Scopus ID: 2-s2.0-84950986152OAI: oai:DiVA.org:kth-180495DiVA, id: diva2:895009
Merknad

QC 20160118

Tilgjengelig fra: 2016-01-18 Laget: 2016-01-14 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
Identifikatorer
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, StephanLu, SongVitos, Levente

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