onr:"swepub:oai:DiVA.org:kth-236337"
Search: onr:"swepub:oai:DiVA.org:kth-236337" > An automated algori...
- 1 of 1
- Previous record
- Next record
- To hitlist
An automated algorithm for reliable equation of state fitting of magnetic systems
-
- Levämäki, Henrik (author)
- KTH,Tillämpad materialfysik,Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
-
- Tian, Ye (author)
- KTH,Materialvetenskap,Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
-
- Vitos, Levente (author)
- Uppsala universitet,KTH,Tillämpad materialfysik,Tillämpad fysik,Materialteori,Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden;Hungarian Acad Sci, Wigner Res Ctr Phys, Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary
- show more...
- show less...
- (creator_code:org_t)
- Elsevier, 2019
- 2019
- English.
- In: Computational materials science. - : Elsevier. - 0927-0256 .- 1879-0801. ; 156, s. 121-128
- Journal article (peer-reviewed)
Abstract
Subject headings
Close
- In computational physics and materials science ground-state properties are often extracted from an equation of state fit to energy-volume data. Magnetic systems often have multiple magnetic phases present in the energy-volume data, which poses a challenge for the fitting approach because the results are sensitive to the selection of included fitting points. This is because practically all popular equation of state fitting functions, such as Murnaghan and Birch-Murnaghan, assume just one phase and therefore cannot correctly fit magnetic energy-volume data that contains multiple phases. When fitting magnetic energy-volume data it is therefore important to select the range of fitting points in such a way that only points from the one relevant phase are included. We present a simple algorithm that makes the point selection automatically. Selecting fitting points automatically removes human bias and should also be useful for large-scale projects where selecting all fitting points by hand is not feasible.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- EOS
- Equation of state fitting
- Ground state
- Magnetism
- Automated algorithms
- Computational physics
- Equation of state
- Fitting functions
- Ground state properties
- Large-scale projects
- Magnetic energies
- SIMPLE algorithm
- Equations of state
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
- Computational materials science (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
- Levämäki, Henrik
- Tian, Ye
- Vitos, Levente
- Ropo, M.
- About the subject
-
- NATURAL SCIENCES
- NATURAL SCIENCES
- and Physical Science ...
- Articles in the publication
- Computational ma ...
- By the university
- Royal Institute of Technology
- Uppsala 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
