Atomistic simulations of grain boundary energies in austenitic steel
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.
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).
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