VASP-optimization calculations:
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All DFT calculations were performed with VASP [1] version 5.3.3, using the PBE exchange-correlation
functional [2] and the Fe PAW potential [3] generated by Kresse and Joubert [4].
POTCAR version
PAW_PBE Fe 06Sep2000
The VASP input files INCAR, KPOINTS, CONTCAR, and LGFCAR, and the output files OSZICAR and OUTCAR are contained
in BCC-Fe-edge-mixed-dislocations/VASP-optimization.
References:
[1] G. Kresse, J. Furthmuller, Phys. Rev. B 54, 11169 (1996).
[2] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
[3] P. E. Blochl, Phys. Rev. B 50, 17953 (1994).
[4] G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999).
LAMMPS-optimization calculations:
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The LAMMPS calculations were performed using readily available classical potentials
1. The potentials in the directories Ackland-EAM/, Asadi-MEAM/, Marinica-EAM/, Mendelev-EAM/, Mishin-EAM/, Proville-EAM/
are available from the NIST Interatomic Potentials Repository Project [http://www.ctcms.nist.gov/potentials]
2. The potential in the directory Carter-EAM-B/ is available from
https://github.com/EACcodes/EAMpotentials/tree/master/solid/Fe%2BH
3. The potential in the directory GAP/ is available from http://www.libatoms.org/Home/IronGAP
References:
Ackland-EAM: G. J. Ackland, D. J. Bacon, A. F. Calder, T. Harry, Phil. Mag. A 75, 713 (1997).
Asadi-MEAM: E. Asadi, M. A. Zaeem, S. Nouranian, M. I. Baskes, Phys. Rev. B 91, 024105 (2015).
Marinica-EAM: L. Malerba et al., J. Nuc. Mat. 406, 19 (2010); M.-C. Marinica, F. Willaime, J.-P. Crocombette, PRL 108, 025501 (2012).
Mendelev-EAM: M. I. Mendelev, S. Han, D. J. Srolovitz, G. J. Ackland, D. Y. Sun, M. Asta, Phil. Mag. 83, 3977 (2003).
Mishin-EAM: H. Chamati, N. I. Papanicolaou, Y. Mishin, D. A. Papaconstantopoulos, Surf. Sci. 600, 1793 (2006).
Proville-EAM: L. Proville, D. Rodney, M.-C. Marinica, Nature Mat. 11, 845 (2012).
Carter-EAM-B: A. Ramasubramaniam, M. Itakura, E. A. Carter, Phys. Rev. B 79, 174101 (2009).
GAP: D. Dragoni, T. D. Daff, G. Csanyi, N. Marzari, Phys. Rev. Mat. 2, 013808 (2018).