Publication Date:
2015-03-11
Description:
In order to understand the effects of the metalloid elements M (M: P, C, B) on the atomic structure, glass formation ability (GFA) and magnetic properties of Fe-based amorphous alloys, Fe 80 P 13 C 7 , Fe 80 P 14 B 6 and Fe 80 B 14 C 6 amorphous alloys are chosen to study through first-principle simulations in the present work. The atomic structure characteristic of the three amorphous alloys is investigated through the pair distribution functions (PDFs) and Voronoi Polyhedra (VPs) analyses. The PDFs and VPs analyses suggest that the GFA of the three alloys dropped in the order of Fe 80 P 13 C 7 , Fe 80 P 14 B 6 , and Fe 80 B 14 C 6 , which is well consistent with the experimental results. The density of state (DOS) of the three amorphous alloys is calculated to investigate their magnetic properties. Based on the DOS analysis, the average magnetic moment of Fe atom in Fe 80 P 13 C 7 and Fe 80 P 14 B 6 amorphous alloys can be estimated to be 1.71 μ B and 1.70 μ B , respectively, which are in acceptable agreement with the experimental results. However, the calculated average magnetic moment of Fe atom in Fe 80 B 14 C 6 amorphous alloy is about 1.62 μ B , which is far less than the experimental result.
Print ISSN:
0021-8979
Electronic ISSN:
1089-7550
Topics:
Physics
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