Title of article :
Comments on “Atomistic modeling of an Fe system with a small concentration of C”
Author/Authors :
Veiga، نويسنده , , R.G.A. and Becquart، نويسنده , , C.S. and Perez، نويسنده , , M.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2014
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.
Keywords :
FeC alloys , Molecular dynamics , Interatomic potential
Journal title :
Computational Materials Science
Journal title :
Computational Materials Science