Elsevier

Computational Materials Science

Volume 82, 1 February 2014, Pages 118-121
Computational Materials Science

Comments on “Atomistic modeling of an Fe system with a small concentration of C”

https://doi.org/10.1016/j.commatsci.2013.09.048Get rights and content

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.

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Acknowledgments

This work has been performed within the European PERFECT project (FI6O-CT-2003-508840) and has been partially financed by the European Commission FP7 project PERFORM-60, under Grant Agreement No. 232612. This work is also a part of the research program of the EDF-CNRS joint laboratory EV2VM (Study and Modelling of the Microstructure for Ageing of Materials). The CAPES/COFECUB project PH 770 13 is also acknowledged. R.G.A. Veiga gratefully acknowledges funding provided by the FAPESP Grant No.

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