kth.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Density Functional Theory Description of Paramagnetic Hexagonal Close-Packed Iron
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Properties.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Properties. 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, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Properties. Uppsala Univ, Div Mat Theory, Dept Phys & Astron, POB 516, SE-75121 Uppsala, Sweden..ORCID iD: 0000-0001-7724-8299
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Properties.ORCID iD: 0000-0002-6794-6744
Show others and affiliations
2022 (English)In: Materials, E-ISSN 1996-1944, Vol. 15, no 4, article id 1276Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
MDPI , 2022. Vol. 15, no 4, article id 1276
Keywords [en]
hexagonal close-packed phase of iron, magnetic disorder
National Category
Condensed Matter Physics
Identifiers
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
Note

QC 20220321

Available from: 2022-03-21 Created: 2022-03-21 Last updated: 2024-07-04Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textPubMedScopus

Authority records

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

Search in DiVA

By author/editor
Choi, Young WonDong, ZhihuaLi, WeiLizarraga, RaquelVitos, Levente
By organisation
Properties
In the same journal
Materials
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 97 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf