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In this article, the atomic behaviors of Nb and P in Fe-based amorphous alloys during nano-crystallization process were studied by the combination of molecular dynamics simulations and experimental measurements. The inclusion of Nb is found to be tightly bonded with B, resulting in the formation of diffusion barrier that could prevent the over-growth of α-(Fe, Si) grains and the promotion of larger amount of α-(Fe, Si) participation. The P inclusion could delay the diffusion of the metalloids that have to be expelled from the α-(Fe, Si) crystallization region so that the grain growth could be reduced with fast but practically achievable heating rates. The combined addition of P and Nb in high Fe content amorphous alloys failed in exhibiting the potential of good magnetic softness with slow heating (10 K/min) annealing at various temperatures. The sample with optimum crystallization process with confined grain size was annealed at 653 K, with the grain size of 31 nm and a coercivity of ∼120 A/m, much too large to meet the application requirements and to be compared with the currently well-studied alloy systems. This attempt suggests that the inclusion of early transition metal elements might not be effective enough to suppress grain growth in crystallizing high Fe content amorphous alloys.


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