The chemical environments around Cu in amorphous FeSiBCuNb alloy

The chemical environments around Cu in amorphous Fe73.5Si9B13.5Cu1Nb3 alloy were investigated by ab initio molecular dynamics simulation. It is found that there is strong bonding in Cu-Si pair, while almost no bonding exists in Cu-Cu and Cu-Nb pairs. Comparing to the random distribution, Cu tends to attract more Si atoms while to repulse B atoms. Based on the local structure information around Cu atoms, we suggest that no pure Cu cluster exists in this quinary amorphous alloy at 300K. The statistics of vertex/edge/face/intercross shared clusters centered on Cu show that the cluster connections by one-atom-shared are favored in this quinary amorphous alloy, accounting for 23%. The increase in magnetic moment occurs due to the increased average atomic distance caused by the addition of Cu and Nb. The value of Bs is 1.28T at 300K, which is close to the experimental value.

Automated summary

In this study, the chemical environments around Cu in the Fe-Si-B-Cu-Nb alloy were investigated using ab initio molecular dynamics simulation. It was found that Cu forms strong bonds with Si, while there is almost no bonding between Cu-Cu and Cu-Nb. The results also showed that Cu atoms tend to attract Si atoms and repulse B atoms. Based on the local structure information, it was suggested that pure Cu clusters do not exist in this alloy at 300K. The statistical analysis revealed that cluster connections by one-atom-shared are favored in this quinary amorphous alloy, accounting for 23%. The increase in magnetic moment was attributed to the increased average atomic distance caused by the addition of Cu and Nb. The calculated value of Bs at 300K was 1.28T, which is close to the experimental value.