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 atomistic simulation of W-Mo-Nb ternary alloys
Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, 44801 Bochum, Germany.ORCID iD: 0000-0002-9112-6033
Aix-Marseille Universite, CNRS, CINaM UMR 7325, Campus de Luminy, 13288 Marseille, France.ORCID iD: 0000-0002-6409-9092
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Division of Mechanics, Materials and Components, Lund University, Box 118, SE-221 00, Lund, Sweden.ORCID iD: 0000-0002-7606-1673
2024 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 233, article id 112734Article in journal (Refereed) Published
Abstract [en]

We present a new classical interatomic potential designed for simulation of the W-Mo-Nb system. The angular-dependent format of the potential allows for reproduction of many important properties of pure metals and complex concentrated alloys with good accuracy. Special attention during the development and validation of the potential was paid to the description of vacancies, screw dislocations and planar defects, as well as thermo-mechanical properties. Here, the applicability of the developed model is demonstrated by studying the temperature dependence of the elastic moduli and average atomic displacement in pure metals and concentrated alloys up to the melting point.

Place, publisher, year, edition, pages
Elsevier, 2024. Vol. 233, article id 112734
Keywords [en]
Interatomic potential, Refractory alloys, Crystal defects
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:mau:diva-64812DOI: 10.1016/j.commatsci.2023.112734ISI: 001142180200001Scopus ID: 2-s2.0-85180369810OAI: oai:DiVA.org:mau-64812DiVA, id: diva2:1823291
Funder
Swedish Research Council, 2016-04162Swedish Research Council, 2018-04348Swedish Research Council, 2022–04497Available from: 2024-01-02 Created: 2024-01-02 Last updated: 2024-02-27Bibliographically approved

Open Access in DiVA

fulltext(5473 kB)647 downloads
File information
File name FULLTEXT01.pdfFile size 5473 kBChecksum SHA-512
c87aba919182bbb61bc4e5fbab46c8b67b1b50afba6a02ccd451e7aa5dd4dee54e249e83161f680ccc2ce1369e2ead57d107ae73373e79e04ebd3848a6474eac
Type fulltextMimetype application/pdf

Other links

Publisher's full textScopus

Authority records

Olsson, Pär A T

Search in DiVA

By author/editor
Starikov, SergeiGrigorev, PetrOlsson, Pär A T
By organisation
Department of Materials Science and Applied Mathematics (MTM)
In the same journal
Computational materials science
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar
Total: 648 downloads
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: 423 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