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2022--Hiremath-P-Melin-S-Bitzek-E-Olsson-P-A-T--W

Citation: P. Hiremath, S. Melin, E. Bitzek, and P.A.T. Olsson (2022), "Effects of interatomic potential on fracture behaviour in single- and bicrystalline tungsten", Computational Materials Science, 207, 111283. DOI: 10.1016/j.commatsci.2022.111283.
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 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.

Notes: This potential was fitted to perform atomistic crack simulations in single- and bicrystals of tungsten.

LAMMPS pair_style meam (2022--Hiremath-P--W--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Praveenkumar Hiremath on March 21, 2022 and posted with his permission.
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Implementation Information

This page displays computed properties for the 2022--Hiremath-P--W--LAMMPS--ipr1 implementation of the 2022--Hiremath-P-Melin-S-Bitzek-E-Olsson-P-A-T--W potential. Computed values for other implementations can be seen by clicking on the links below:

Diatom Energy vs. Interatomic Spacing

Plots of the potential energy vs interatomic spacing, r, are shown below for all diatom sets associated with the interatomic potential. This calculation provides insights into the functional form of the potential's two-body interactions. A system consisting of only two atoms is created, and the potential energy is evaluated for the atoms separated by 0.02 Å <= r <= 6.0> Å in intervals of 0.02 Å. Two plots are shown: one for the "standard" interaction distance range, and one for small values of r. The small r plot is useful for determining whether the potential is suitable for radiation studies.

The calculation method used is available as the iprPy diatom_scan calculation method.

Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.

Notes and Disclaimers:

  • These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
  • As this calculation only involves two atoms, it neglects any multi-body interactions that may be important in molecules, liquids and crystals.
  • NIST disclaimer

Version Information:

  • 2019-11-14. Maximum value range on the shortrange plots are now limited to "expected" levels as details are otherwise lost.
  • 2019-08-07. Plots added.

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2022--Hiremath-P--W--LAMMPS--ipr1/diatom

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2022--Hiremath-P--W--LAMMPS--ipr1/diatom_short

Cohesive Energy vs. Interatomic Spacing

Plots of potential energy vs interatomic spacing, r, are shown below for a number of crystal structures. The structures are generated based on the ideal atomic positions and b/a and c/a lattice parameter ratios for a given crystal prototype. The size of the system is then uniformly scaled, and the energy calculated without relaxing the system. To obtain these plots, values of r are evaluated every 0.02 Å up to 6 Å.

The calculation method used is available as the iprPy E_vs_r_scan calculation method.

Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.

Notes and Disclaimers:

  • These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
  • The minima identified by this calculation do not guarantee that the associated crystal structures will be stable since no relaxation is performed.
  • NIST disclaimer

Version Information:

  • 2020-12-18. Descriptions, tables and plots updated to reflect that the energy values are the measuredper atom potential energy rather than cohesive energy as some potentials have non-zero isolated atom energies.
  • 2019-02-04. Values regenerated with even r spacings of 0.02 Å, and now include values less than 2 Å when possible. Updated calculation method and parameters enhance compatibility with more potential styles.
  • 2019-04-26. Results for hcp, double hcp, α-As and L10 prototypes regenerated from different unit cell representations. Only α-As results show noticable (>1e-5 eV) difference due to using a different coordinate for Wykoff site c position.
  • 2018-06-13. Values for MEAM potentials corrected. Dynamic versions of the plots moved to separate pages to improve page loading. Cosmetic changes to how data is shown and updates to the documentation.
  • 2017-01-11. Replaced png pictures with interactive Bokeh plots. Data regenerated with 200 values of r instead of 300.
  • 2016-09-28. Plots for binary structures added. Data and plots for elemental structures regenerated. Data values match the values of the previous version. Data table formatting slightly changed to increase precision and ensure spaces between large values. Composition added to plot title and structure names made longer.
  • 2016-04-07. Plots for elemental structures added.

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2022--Hiremath-P--W--LAMMPS--ipr1/EvsR.W
Date Created: October 5, 2010 | Last updated: June 09, 2022