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  MEAM interatomic potentials of Ni, Re, and Ni–Re alloys for atomistic fracture simulations

Alam, M., Lymperakis, L., Groh, S., & Neugebauer, J. (2021). MEAM interatomic potentials of Ni, Re, and Ni–Re alloys for atomistic fracture simulations. Modelling and Simulation in Materials Science and Engineering, 30(1): 015002. doi:10.1088/1361-651x/ac3a15.

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MEAM interatomic potentials of Ni, Re, and Ni–Re alloys for atomistic fracture simulations - pdf.pdf (Copyright transfer agreement), 3MB
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MEAM interatomic potentials of Ni, Re, and Ni–Re alloys for atomistic fracture simulations - pdf.pdf
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2021
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Alam, Masud1, Author              
Lymperakis, Liverios2, Author              
Groh, Sébastien3, Author
Neugebauer, Jörg1, Author              
Affiliations:
1Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
2Microstructure, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863344              
3Theoretical Applied Physics-Computational Physics, Albert-Ludwigs-Universität Freiburg, Hermann-Herder-Str. 3, 79104 Freiburg, Germany, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 2021-12-02
 Publication Status: Published in print
 Pages: -
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 Rev. Type: Peer
 Identifiers: DOI: 10.1088/1361-651x/ac3a15
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Title: Modelling and Simulation in Materials Science and Engineering
  Abbreviation : Modelling Simul. Mater. Sci. Eng.
Source Genre: Journal
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Publ. Info: London : IOP Pub.
Pages: 28 Volume / Issue: 30 (1) Sequence Number: 015002 Start / End Page: - Identifier: ISSN: 0965-0393
CoNE: https://pure.mpg.de/cone/journals/resource/954925581155