| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7960986 | Computational Materials Science | 2014 | 4 Pages |
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.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
R.G.A. Veiga, C.S. Becquart, M. Perez,