Comments on “Atomistic modeling of an Fe system with a small concentration of C” AITranslate
Abstract AITranslate
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.
KeyWords AITranslate
Basic Information:
DOI：https://doi.org/10.1016/j.commatsci.2013.09.048
Chinese Library Classification Number:
Citation Information:
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.
quote
| GB/T 7714-2015 | [1] R.G.A. Veiga, C.S. Becquart, M. Perez. Computational Materials Science, 2014(82). DOI:10.1016/j.commatsci.2013.09.048. |
| MLA | [1] R.G.A. Veiga, et al., Computational Materials Science, no. 82, 2014, https://doi.org/10.1016/j.commatsci.2013.09.048. |
| APA | [1] R.G.A. Veiga, C.S. Becquart, & M. Perez. (2014). Computational Materials Science(82). https://doi.org/10.1016/j.commatsci.2013.09.048 |
| IEEE | [1] R.G.A. Veiga, C.S. Becquart, and M. Perez, Computational Materials Science, no. 82, 2014, doi: 10.1016/j.commatsci.2013.09.048. |