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Journal of Materials Science

, Volume 54, Issue 7, pp 5570–5583 | Cite as

Atomistic simulations of grain boundary energies in austenitic steel

  • Sutatch Ratanaphan
  • Rajchawit Sarochawikasit
  • Noppadol Kumanuvong
  • Sho Hayakawa
  • Hossein Beladi
  • Gregory S. Rohrer
  • Taira Okita
Computation and theory

Abstract

The energies of 388 grain boundaries with a range of misorientations and grain boundary plane orientations have been calculated using the meta-atom embedded atom method potential recently developed to simulate an austenitic twinning-induced plasticity (TWIP) steel. A comparison between the simulated grain boundary energies and the measured grain boundary population in an austenitic TWIP steel revealed that at fixed misorientations, there is a strong inverse correlation between the energy and the population. In addition, the Bulatov–Reed–Kumar five-parameter grain boundary energy function for face-centered cubic metals was used to produce a larger, more nearly continuous set of grain boundary energies. Interestingly, these interpolated grain boundary energies were consistent with the simulated energies and also inversely correlated with the measured grain boundary populations in an austenitic TWIP steel.

Notes

Acknowledgements

S.R. acknowledges the financial supports provided by the Skill Development Grant, King Mongkut’s University of Technology Thonburi (KMUTT), Research Strengthening Project of the Faculty of Engineering, KMUTT, and the Thailand Research Fund and Office of the Higher Education Commission (MRG6080253). G.S.R. acknowledges support from the National Science Foundation under grant DMR 1628994. The simulating machine supported by the Innovative Software and Computing Center at KMUTT. We also thank Prof. Tawee Tunkasiri and Prof. Poom Kumam for critical comment and suggestion, Dr. David Olmsted for the code used for grain boundary energy calculation, and Dr. Lucas Hale for iprPy calculation framework and the Interatomic Potential Repository Project (NIST).

Supplementary material

10853_2018_3297_MOESM1_ESM.xlsx (20 kb)
Supplementary material 1 (XLSX 20 kb)
10853_2018_3297_MOESM2_ESM.txt (34 kb)
Supplementary material 2 (TXT 34 kb)

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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of Tool and Materials EngineeringKing Mongkut’s University of Technology ThonburiBangkokThailand
  2. 2.Department of Computer EngineeringKing Mongkut’s University of Technology ThonburiBangkokThailand
  3. 3.School of EngineeringThe University of TokyoTokyoJapan
  4. 4.Institute for Frontier MaterialsDeakin UniversityGeelongAustralia
  5. 5.Department of Materials Science and EngineeringCarnegie Mellon UniversityPittsburghUSA
  6. 6.Research into Artifacts, Center for EngineeringThe University of TokyoKashiwaJapan

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