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Warning! 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.
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Updated! Potentials that share interactions are now listed as related models.
2012--Purja-Pun-G-P-Mishin-Y--Co
Citation: G.P. Purja Pun, and Y. Mishin (2012), "Embedded-atom potential for hcp and fcc cobalt",
Physical Review B,
86(13), 134116. DOI:
10.1103/physrevb.86.134116.
Abstract: We report on the development of an embedded-atom interatomic potential representing basic properties of both the hcp and the fcc phases of cobalt with nearly equal accuracy. The potential also reproduces the structural phase transformation between the two phases at a temperature close to the experimental value. The proposed potential can be used for large-scale atomistic simulations of cobalt microstructures over a wide range of temperatures. In a more general context, it offers a model for studying thermodynamic and kinetic properties of hcp/fcc interfaces and microstructure evolution in two-phase materials.
See Computed PropertiesNotes: This interatomic potential file was generated by G.P. Purja Pun (George Mason Univ.) and sent by Y. Mishin on 19 Oct. 2012. It was posted with their permission on 22 Oct. 2012. 29 Oct. 2012: The reference was updated when the manuscript was published. Testing information is available in Co_PurjaPun_2012_potential_test.pdf. This file was provided by Y. Mishin and G.P. Purja Pun.
File(s):
See Computed PropertiesNotes: Listing found at https://openkim.org. This KIM potential is based on the files from 2012--Purja-Pun-G-P--Co--LAMMPS--ipr1.
Link(s):
Date Created: October 5, 2010 | Last updated: June 09, 2022