Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Iron-Manganese (Fe-Mn) SystemWang, P., S. Xu, J. Liu, X. Li, Y. Wei, H. Wang, H. Gao, and W. Yang (2017), Atomistic simulation for deforming complex alloys with application toward TWIP steel and associated physical insights, Journal of the Mechanics and Physics of Solids, 98, 290–308. DOI: 10.1016/j.jmps.2016.09.008
Notes: This file was sent by P. Wang (Zhejiang University) on 24 Feb. 2017 and posted with the permission of Dr. Peng Wang and Prof. Hongtao Wang. Dr. Wang further noted that this potential for TWIP steel was developed based on the concept "meta-atom method". The meta-atom method is developed based on the basic assumption that the mechanical properties of an alloy system are primarily governed by a finite set of material constants instead of specific atomic configurations. Once the completeness of this set of material constants is established, two systems with the same material constants should exhibit identical mechanical behaviors in experimental observations. In this way, a detailed distinction among various atomic species is discarded and an alloy system is represented by a set of meta-atoms with a single interatomic potential to fit all related material constants. This method is firstly published in Journal of the Mechanics and Physics of Solids (2017), 98, 290-308.
Notes: Dr. P. Wang (Zhejiang University) sent a revised file on 25 Sept. 2017. The previous file is available here for archival purposes. Dr. Wang sent a new file to address significant confusion regarding the appropriate use of the potential. The file name was changed and the element label Fe was replaced with meta_TWIP. It is not possible to model individual elements of Fe or Mn with this potential.
Format: EAM/FS setfl
Date created: October 5, 2010 | Last updated: November 13, 2017