× Updated! Potentials that share interactions are now listed as related models.


Citation: R.G.A. Veiga, C.S. Becquart, and M. Perez (2014), "Comments on “Atomistic modeling of an Fe system with a small concentration of C”", Computational Materials Science, 82, 118-121. DOI: 10.1016/j.commatsci.2013.09.048.
Abstract: The iron–carbon EAM potential that we have developed [Comput. Mater. Sci. 40 (2007) 119] was found to predict a saddle point slightly off the tetrahedral position. This problem was fixed by adding a Gaussian function to the Fe–C pairwise function, which does not change neither the position corresponding to the local energy minimum, i.e. the octahedral site, nor the energy of the saddle point. The potential energy landscape around the saddle point is now more realistic, without changing the dynamics properties of the former potential.

Date Created: October 5, 2010 | Last updated: November 02, 2023