Study on the structural relationship between the liquid and amorphous Fe78Si9B13 alloys by ab initio molecular dynamics simulation

Abstract

The structure of the liquid and amorphous Fe 78 Si 9 B 13 alloys is investigated by ab initio molecular dynamics simulation. The amorphous structure bears a strong resemblance to the liquid structure on both the atomic and electronic levels. Chemical short-range order is evidenced by higher Fe coordinating proportion than the nominal one around both Si and B atoms in both the liquid and amorphous states. The atomic distances and the local densities of states show that Fe-Si bonding is stronger than Fe-B bonding and Si and B tend to repulse each other.

Ab initiomolecular dynamics model for density, elastic properties and short range order of Co–Fe–Ta–B metallic glass thin films

“…range order for several model binary metallic glasses [10], Ni 25 Zr 60 Al 15 [11], Fe-Nb-B [12], Fe 78 Si 9 B 13 [13], Cu 46 Zr 46 Al 8 [14] and Cu-Zr-Al [15]. Either trigonal prisms [11,12] or icosahedra/Kasper polyhedra with different center atoms [10,11,13,14,15] were reported to be the structural basis of these metallic glasses.…”

“…Either trigonal prisms [11,12] or icosahedra/Kasper polyhedra with different center atoms [10,11,13,14,15] were reported to be the structural basis of these metallic glasses. A few ab-initio reports on elasticity of amorphous steels are available [16,17], aiming to identify alloying elements which give rise to ductility.…”

“…Computational methods such as (ab-initio) molecular dynamics [10,11,12,13,14], as well as extended X-ray absorption fine structure [10] and anomalous X-ray scattering measurements [15] were utilized to describe the spatial types of (chemical) short…”

Influence of Quenching Rate on the Structure, Morphology, and Hyperfine Parameters of Amorphous Ribbons

“…Since in the studied MGs Si and B atoms are surrounded only by Fe atoms and the correlations Si-Si, Si-B, and B-B are likely bridged by them and because the Fe-Si bonding is stronger than the Fe-B one a DO 3 -type Fe,Si solidsolution-like structure should nucleate more easily from the amorphous matrix [14]. We attributed the crystalline peaks to the presence of bcc α -Fe and Fe 3 Si phases.…”

On the magnetic anisotropy in Fe78Si9B13 ingots and amorphous ribbons: Orientation aligning of Fe-based phases/clusters

“…3 shows a TEM metallography and the corresponding selected area electron diffraction (SAED) pattern of the V-Ingot sample, showing the dominant phases to be an α-Fe matrix with cI12 structure and Fe 2 B precipitates with tI12 structure, consistent to our earlier work. 22 Since Si atoms always exist in the α-Fe solid solution, 36 this phase is also denoted as α-Fe(Si), and in following texts the α-Fe means the α-Fe (Si). The XRD patterns of both the V-Ingot and H-Ingot samples are shown in Fig.…”