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Density Functional Theory Description of Paramagnetic Hexagonal Close-Packed Iron
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Egenskaper.
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Egenskaper. Chongqing Univ, Coll Mat Sci & Engn, State Key Lab Mech Transmission, Chongqing 400044, Peoples R China.;Chongqing Univ, Natl Engn Res Ctr Magnesium Alloys, Chongqing 400044, Peoples R China..
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Egenskaper. Uppsala Univ, Div Mat Theory, Dept Phys & Astron, POB 516, SE-75121 Uppsala, Sweden..ORCID-id: 0000-0001-7724-8299
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Egenskaper.ORCID-id: 0000-0002-6794-6744
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2022 (engelsk)Inngår i: Materials, E-ISSN 1996-1944, Vol. 15, nr 4, artikkel-id 1276Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The hexagonal close-packed (hcp) phase of iron is unstable under ambient conditions. The limited amount of existing experimental data for this system has been obtained by extrapolating the parameters of hcp Fe-Mn alloys to pure Fe. On the theory side, most density functional theory (DFT) studies on hcp Fe have considered non-magnetic or ferromagnetic states, both having limited relevance in view of the current understanding of the system. Here, we investigate the equilibrium properties of paramagnetic hcp Fe using DFT modelling in combination with alloy theory. We show that the theoretical equilibrium c/a and the equation of state of hcp Fe become consistent with the experimental values when the magnetic disorder is properly accounted for. Longitudinal spin fluctuation effects further improve the theoretical description. The present study provides useful data on hcp Fe at ambient and hydrostatic pressure conditions, contributing largely to the development of accurate thermodynamic modelling of Fe-based alloys.

sted, utgiver, år, opplag, sider
MDPI , 2022. Vol. 15, nr 4, artikkel-id 1276
Emneord [en]
hexagonal close-packed phase of iron, magnetic disorder
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-310064DOI: 10.3390/ma15041276ISI: 000765292500001PubMedID: 35207819Scopus ID: 2-s2.0-85124519170OAI: oai:DiVA.org:kth-310064DiVA, id: diva2:1646198
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QC 20220321

Tilgjengelig fra: 2022-03-21 Laget: 2022-03-21 Sist oppdatert: 2024-07-04bibliografisk kontrollert

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Choi, Young WonDong, ZhihuaLi, WeiLizarraga, RaquelVitos, Levente

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