MEAM interatomic potentials of Ni, Re, and Ni–Re alloys for atomistic fracture simulations
Abstract: Second nearest neighbor modified embedded atom method (2NN-MEAM) interatomic potentials are developed for the Ni, Re, and Ni–Re binaries. To construct the potentials, density functional theory (DFT) calculations have been employed to calculate fundamental physical properties that play a dominant role in fracture. The potentials are validated to accurately reproduce material properties that correlate with material's fracture behavior. The thus constructed potentials were applied to perform large scale simulations of mode I fracture in Ni and Ni–Re binaries with low Re content. Substitutional Re did not alter the ductile nature of crack propagation, though it resulted in a monotonous increase of the critical stress intensity factor with Re content
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Notes
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Modelling and simulation in materials science and engineering. - 30 (2022) , 015002, ISSN: 1361-651X
- Event
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Veröffentlichung
- (where)
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Freiburg
- (who)
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Universität
- (when)
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2022
- Creator
- DOI
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10.1088/1361-651X/ac3a15
- URN
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urn:nbn:de:bsz:25-freidok-2241655
- Rights
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Kein Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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15.08.2025, 7:36 AM CEST
Data provider
This object is provided by:
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Alam, Masud
- Lymperakis, Liverios
- Groh, Sebastien
- Neugebauer, Jörg
- Universität
Time of origin
- 2022
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