Dislocation-oxide interaction in Y2O3 embedded Fe: A molecular dynamics simulation study:"https://doi.org/10.1016/j.net.2019.07.011", https://www.sciencedirect.com/science/article/pii/S1738573319300543

Fe–Y–O ZBL hybrid potential file (fe_y_o_zbl0904.table) derived from the pairwise interaction model of Hammond et al., J. Phys. Condens. Matter 25 (2013) 055402. It enables molecular dynamics (MD) simulations of oxide dispersion strengthened (ODS) steels, allowing investigation of:

Dislocation–oxide interactions and Orowan looping Strengthening mechanisms due to oxide size/orientation Defect trapping and radiation tolerance Stability of Y₂O₃ particles in Fe under thermal and mechanical loading The potential has been validated for Fe–Y₂O₃ nanocomposites and can be used in LAMMPS with pair_style table.

molecular-dynamics lammps interatomic-potential zbl buckingham-potential oxide-dispersion-strengthened ods-steel fe-y2o3 yttria-doped-iron dislocation-dynamics radiation-damage materials-simulation high-temperature-materials nuclear-materials computational-materials-science

Here we have intial structure models by taking Fe BCC orientation (edge dislocation with b = a/2[111] in the (110) slip plane, axes set as [111], [–1-12], [1-10]), oxide sizes (2–6 nm), relaxation at 300 K, rigid top/bottom slabs with a mobile middle section, and shear speeds ~0.001/0.01/0.05 nm ps⁻¹ with stress–strain outpuT