Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys
(2024) In Computational Materials Science 233.- Abstract
- 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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/b8fa0dfb-801f-47f1-b3ea-45f0c6ce1e07
- author
- Starikov, Sergei ; Grigorev, Petr and Olsson, Pär LU
- organization
- publishing date
- 2024-01-30
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Computational Materials Science
- volume
- 233
- article number
- 112734
- publisher
- Elsevier
- external identifiers
-
- scopus:85180369810
- ISSN
- 0927-0256
- DOI
- 10.1016/j.commatsci.2023.112734
- language
- English
- LU publication?
- yes
- id
- b8fa0dfb-801f-47f1-b3ea-45f0c6ce1e07
- date added to LUP
- 2024-01-02 20:34:09
- date last changed
- 2024-01-10 14:53:22
@article{b8fa0dfb-801f-47f1-b3ea-45f0c6ce1e07, abstract = {{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.}}, author = {{Starikov, Sergei and Grigorev, Petr and Olsson, Pär}}, issn = {{0927-0256}}, language = {{eng}}, month = {{01}}, publisher = {{Elsevier}}, series = {{Computational Materials Science}}, title = {{Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys}}, url = {{http://dx.doi.org/10.1016/j.commatsci.2023.112734}}, doi = {{10.1016/j.commatsci.2023.112734}}, volume = {{233}}, year = {{2024}}, }