Atomistic nano-scale 3D simulations about effects of Cr percentage on the molecular dynamics parameters of Fe-9-12% Cr alloys at fusion reactor temperature conditions

T Korkut and S Sen, KERNTECHNIK, 79, 425-429 (2014).

DOI: 10.3139/124.110429

9-12% Cr ferritic steel structures at atomic scale were modeled by LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) Molecular Dynamics package with high accuracy. Embedded-Atom Model (EAM) potential parameters were applied for Fe-Fe, Fe-Cr and Cr-Cr atomic interactions. Nuclear reactor temperature conditions were used in the simulations. Heat flux, kinetic energy, potential energy, total energy, pressures, and atomic displacements of Fe-Cr steels including 9%, 10%, 11%, and 12% Cr were given.

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