Malmö University Publications
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
Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys
ICAMS, Ruhr-Universität Bochum, 44801 Bochum, Germany.ORCID iD: 0000-0002-9112-6033
CNRS, INSA Lyon, Universite Claude Bernard Lyon 1, MATEIS, UMR5510, 69621 Villeurbanne, France.ORCID iD: 0000-0002-6409-9092
Institute for Physical Metallurgy and Materials Physics, RWTH Aachen University, 52074 Aachen, Germany.ORCID iD: 0000-0003-2201-9223
Institute for Physical Metallurgy and Materials Physics, RWTH Aachen University, 52074 Aachen, Germany.ORCID iD: 0000-0001-6580-2555
Show others and affiliations
2026 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 262, p. 114369-114369, article id 114369Article in journal (Refereed) Published
Abstract [en]

This work is devoted to the development and comprehensive validation of a new interatomic potential for bcc and hcp refractory alloys based on the W-Mo-Nb-Ta-Zr-Ti system. The presented model allows the simulation of various structural transformations, as well as the behavior of crystal defects in several of the phases observed in this system. The classical form of the potential enables simulations of atomic systems comprising up to 108 atoms for durations longer than a million time steps using a routine computational setting. The wide applicability of the developed model is demonstrated by the example of studying phase transformations in Ti Nb alloys and the properties of defects in Laves phases.

Place, publisher, year, edition, pages
Elsevier , 2026. Vol. 262, p. 114369-114369, article id 114369
Keywords [en]
Refractory metals, Interatomic potential
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:mau:diva-80819DOI: 10.1016/j.commatsci.2025.114369ISI: 001619294000003Scopus ID: 2-s2.0-105021077089OAI: oai:DiVA.org:mau-80819DiVA, id: diva2:2015855
Funder
Swedish Research Council, 2022-04497German Research Foundation (DFG), 548597133German Research Foundation (DFG), 562592407German Research Foundation (DFG), SFB1394German Research Foundation (DFG), 409476157Available from: 2025-11-23 Created: 2025-11-23 Last updated: 2025-12-08Bibliographically approved

Open Access in DiVA

fulltext(6593 kB)326 downloads
File information
File name FULLTEXT01.pdfFile size 6593 kBChecksum SHA-512
5fc7398d0c55bb065476029b8676b14e3367c09a67f295a99d91a07aad01f2101603345d7e2514445d0d3cf95b9ab97c7a951d56ae26906ae969f7b41ac2c45b
Type fulltextMimetype application/pdf

Other links

Publisher's full textScopus

Authority records

Olsson, Pär A T

Search in DiVA

By author/editor
Starikov, SergeiGrigorev, PetrLee, Sang-HyeokXie, ZhuochengOlsson, Pär A T
By organisation
Department of Materials Science and Applied Mathematics (MTM)
In the same journal
Computational materials science
Metallurgy and Metallic Materials

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 413 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