id:"swepub:oai:DiVA.org:liu-191637"
Search: id:"swepub:oai:DiVA.org:liu-191637" > Phase stability of ...
- 1 of 1
- Previous record
- Next record
- To hitlist
- Gambino, DavideLinköpings universitet,Teoretisk Fysik,Tekniska fakulteten (author)
Phase stability of Fe from first principles: Atomistic spin dynamics coupled with ab initio molecular dynamics simulations and thermodynamic integration
- Article/chapterEnglish2023
Publisher, publication year, extent ...
- AMER PHYSICAL SOC,2023
- electronicrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:liu-191637
- https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-191637URI
- https://doi.org/10.1103/PhysRevB.107.014102DOI
Supplementary language notes
- Language:English
- Summary in:English
Part of subdatabase
- SwePubSwePub
Classification
Notes
- Funding Agencies|Swedish Research Council [2018-05973, 2019-05403]; wedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoeping University (Faculty Grant SFOMatLiU) [2009-00971]; Knut Alice Wallenberg Foundation (Wallenberg Scholar Grant) [KAW-2018.0194]; Swedish Foundation for Strategic Research (SSF) [FFL 15-0290]
- The calculation of free energies from first principles enables the prediction of phase stability of materials with high accuracy; these calculations are complicated in magnetic materials by the interplay of electronic, magnetic, and vibrational degrees of freedom. In this work, we show the feasibility and accuracy of the calculation of phase stability in magnetic systems with ab initio methods and thermodynamic integration by sampling the magnetic and vibrational phase space with coupled atomistic spin dynamics-ab initio molecular dynamics simulations [Stockem et al., PRL 121, 125902 (2018)], where energies and interatomic forces are calculated with density functional theory. We employ the method to calculate the phase stability of Fe at ambient pressure from 800 up to 1800 K. The Gibbs free energy difference between fcc and bcc Fe at zero pressure is calculated with thermodynamic integration over temperature and over stress-strain variables and, for the best set of exchange interactions employed, the Gibbs free energy difference between the two structures is within 5 meV/atom from the CALPHAD estimate, corresponding to an error in transition temperature below 150 K. The present work paves the way to free energy calculations in magnetic materials from first principles with accuracy in the order of 1 meV/atom.
Subject headings and genre
Added entries (persons, corporate bodies, meetings, titles ...)
- Klarbring, JohanLinköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Imperial Coll London, England(Swepub:liu)johkl85 (author)
- Alling, BjörnLinköpings universitet,Teoretisk Fysik,Tekniska fakulteten(Swepub:liu)bjoal69 (author)
- Linköpings universitetTeoretisk Fysik (creator_code:org_t)
Related titles
- In:Physical Review B: AMER PHYSICAL SOC107:12469-99502469-9969
Internet link
Find in a library
- Physical Review B (Search for host publication in LIBRIS)
To the university's database
- 1 of 1
- Previous record
- Next record
- To hitlist
Find more in SwePub
- By the author/editor
- Gambino, Davide
- Klarbring, Johan
- Alling, Björn
- About the subject
-
- NATURAL SCIENCES
- NATURAL SCIENCES
- and Chemical Science ...
- and Theoretical Chem ...
- Articles in the publication
- Physical Review ...
- By the university
- Linköping University
Search outside SwePub
- Extend your search to:
- Google Book Search
- Google Scholar
Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.
- Copyright © LIBRIS - National Library Systems
- LIBRIS.kb.se
