Study of the effects of metalloid elements (P, C, B) on Fe-based amorphous alloys by ab initio molecular dynamics simulations

Journal Article · Sat Mar 14 04:00:00 EDT 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4914303· OSTI ID:22399265

Zhang, Wenbiao; Li, Qiang; Duan, Haiming ^[1]

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1. School of Physics Science and Technology, Xinjiang University, Urumqi, Xinjiang 830046 (China)

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{sub 80}P{sub 13}C{sub 7}, Fe{sub 80}P{sub 14}B{sub 6} and Fe{sub 80}B{sub 14}C{sub 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{sub 80}P{sub 13}C{sub 7}, Fe{sub 80}P{sub 14}B{sub 6}, and Fe{sub 80}B{sub 14}C{sub 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{sub 80}P{sub 13}C{sub 7} and Fe{sub 80}P{sub 14}B{sub 6} amorphous alloys can be estimated to be 1.71 μ{sub B} and 1.70 μ{sub B}, respectively, which are in acceptable agreement with the experimental results. However, the calculated average magnetic moment of Fe atom in Fe{sub 80}B{sub 14}C{sub 6} amorphous alloy is about 1.62 μ{sub B}, which is far less than the experimental result.

• OSTI ID: 22399265
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 10 Vol. 117; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
AMORPHOUS STATE
BORON COMPOUNDS
CARBON COMPOUNDS
COMPUTERIZED SIMULATION
DENSITY OF STATES
DISTRIBUTION FUNCTIONS
GLASS
IRON BASE ALLOYS
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
MOLECULAR DYNAMICS METHOD
PHOSPHORUS COMPOUNDS