Study of α″-phase Fe₁₆X_2−nY_n (X,Y = N, C) alloys by molecular dynamics modeling

Atomic structures of α″-phase magnetic material C-doped Fe₁₆N_2−nC_n [n = (0,2)] are investigated using molecular dynamics energy minimization method. Based on simulated annealing principles, a highly efficient search method is developed to find the approximation to “global” minimum energy states for these ternary bct lattice structures by sampling a series of local energy minimal from continuously divided minimization space. It is found that in Fe₁₆N_2−nC_n alloy, although lattice parameters vary with C concentration, bond length rankings of C/N-Fe at Wyckoff positions are consistent with those in Fe₁₆C₂ and Fe₁₆N₂ phases.