Study of α"-phase Fe16X2-nYn (X,Y = N, C) alloys by molecular dynamics modeling

JX Zhu and JP Wang, AIP ADVANCES, 14, 015031 (2024).

DOI: 10.1063/9.0000773

Atomic structures of alpha ''-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. There are also existing Fe16N2-nCn alloys with high-C concentrations (C:N >= 1) showing higher stability than Fe16C2 and Fe16N2.(c) 2024 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license(http://creativecommons.org/licenses/by/4.0/)

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