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Effects of interatomic potential on fracture behaviour in single- and bicrystalline tungsten

Hiremath, Praveenkumar LU ; Melin, Solveig LU ; Bitzek, Erik and Olsson, Pär LU (2022) In Computational Materials Science 207.
Abstract
In the present work, we have evaluated the performance of different embedded atom method (EAM) and
second-nearest neighbour modified embedded atom method (2NN-MEAM) potentials based on their predictive
capabilities for modelling fracture in single- and bicrystalline tungsten. As part of the study, a new 2NN-MEAM
was fitted with emphasis on reproducing surface, unstable stacking fault and twinning energies as derived from
density functional theory (DFT) modelling. The investigation showed a systematic underestimation of surface
energies by most EAM potentials, and a significant variation in unstable stacking and twinning fault energies.
Moreover, the EAM potentials in general lack the ability to reproduce the DFT... (More)
In the present work, we have evaluated the performance of different embedded atom method (EAM) and
second-nearest neighbour modified embedded atom method (2NN-MEAM) potentials based on their predictive
capabilities for modelling fracture in single- and bicrystalline tungsten. As part of the study, a new 2NN-MEAM
was fitted with emphasis on reproducing surface, unstable stacking fault and twinning energies as derived from
density functional theory (DFT) modelling. The investigation showed a systematic underestimation of surface
energies by most EAM potentials, and a significant variation in unstable stacking and twinning fault energies.
Moreover, the EAM potentials in general lack the ability to reproduce the DFT traction–separation (TS) curves.
The shorter interaction length and higher peak stress of the EAM TS curves compared to the 2NN-MEAM and
DFT TS curves result in one order of magnitude higher lattice trapping than for cracks studied with 2NN-MEAM.
These differences in lattice trapping can lead to significant qualitative differences in the fracture behaviour.
Overall, the new 2NN-MEAM potential best reproduced fracture-relevant material properties and its results
were consistent with fracture experiments. Finally, the results of fracture simulations were compared with
analytical predictions based on Griffith and Rice theories, for which emerging discrepancies were discussed. (Less)
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Computational Materials Science
volume
207
article number
111283
publisher
Elsevier
external identifiers
  • scopus:85125664475
ISSN
0927-0256
DOI
10.1016/j.commatsci.2022.111283
language
English
LU publication?
yes
id
7c83b72d-9de8-4d9d-9a7b-204108c109f9
date added to LUP
2022-03-05 08:02:53
date last changed
2022-04-19 17:00:39
@article{7c83b72d-9de8-4d9d-9a7b-204108c109f9,
  abstract     = {{In the present work, we have evaluated the performance of different embedded atom method (EAM) and<br/>second-nearest neighbour modified embedded atom method (2NN-MEAM) potentials based on their predictive<br/>capabilities for modelling fracture in single- and bicrystalline tungsten. As part of the study, a new 2NN-MEAM<br/>was fitted with emphasis on reproducing surface, unstable stacking fault and twinning energies as derived from<br/>density functional theory (DFT) modelling. The investigation showed a systematic underestimation of surface<br/>energies by most EAM potentials, and a significant variation in unstable stacking and twinning fault energies.<br/>Moreover, the EAM potentials in general lack the ability to reproduce the DFT traction–separation (TS) curves.<br/>The shorter interaction length and higher peak stress of the EAM TS curves compared to the 2NN-MEAM and<br/>DFT TS curves result in one order of magnitude higher lattice trapping than for cracks studied with 2NN-MEAM.<br/>These differences in lattice trapping can lead to significant qualitative differences in the fracture behaviour.<br/>Overall, the new 2NN-MEAM potential best reproduced fracture-relevant material properties and its results<br/>were consistent with fracture experiments. Finally, the results of fracture simulations were compared with<br/>analytical predictions based on Griffith and Rice theories, for which emerging discrepancies were discussed.}},
  author       = {{Hiremath, Praveenkumar and Melin, Solveig and Bitzek, Erik and Olsson, Pär}},
  issn         = {{0927-0256}},
  language     = {{eng}},
  month        = {{03}},
  publisher    = {{Elsevier}},
  series       = {{Computational Materials Science}},
  title        = {{Effects of interatomic potential on fracture behaviour in single- and bicrystalline tungsten}},
  url          = {{https://lup.lub.lu.se/search/files/114924343/Hiremath_2022_CMS.pdf}},
  doi          = {{10.1016/j.commatsci.2022.111283}},
  volume       = {{207}},
  year         = {{2022}},
}