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An optimized approach for computing coincidence-site-lattice grain boundary energy

M.S. Talaei, N. Nouri and S. Ziaei-Rad

Computational Condensed Matter, Volume 19, January 2019, e00363



In this study, the grain boundary energy of symmetric and asymmetric iron bicrystals is calculated for S3, S9 boundaries with 110 tilt axis and S5 with <100> tilt axis. The calculations are carried out using molecular dynamics simulations with the embedded-atom method potential. A modified method for creating grain boundary atomic structure is proposed that has sufficient accuracy and its computation cost will be considerably lower than the previously used methods. The effect of three parameters namely rigid body movement, overlapping distance, and reduction side is investigated and compared to previous studies and the optimal parameters are introduced which leads to a better performance in bicrystal modeling.



A. Iron; B. Coincidence-site-lattice grain boundary; C. Grain boundary energy; D. Molecular dynamics


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