Abstract
Atomic structures of α″-phase magnetic material C-doped Fe16N2−nCn [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 Fe16N2−nCn 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.
Original language | English (US) |
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Article number | 015031 |
Journal | AIP Advances |
Volume | 14 |
Issue number | 1 |
DOIs | |
State | Published - Jan 1 2024 |
Bibliographical note
Publisher Copyright:© 2024 Author(s).