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

Korkut, T.Sen, S.2025-03-232025-03-2320140932-3902https://doi.org/10.3139/124.110429https://hdl.handle.net/11486/47549-12% 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.eninfo:eu-repo/semantics/closedAccessAtomistic nano-scale 3D simulations about effects of Cr percentage on the molecular dynamics parameters of Fe-9-12% Cr alloys at fusion reactor temperature conditionsArticle79542542910.3139/124.1104292-s2.0-84923340324Q3WOS:000344963300006Q4