Atomic Structure and Magnetic Properties of the Fe78B13Si9 Amorphous Alloy Surface

Xuan Li; Lei Zuo; Xin Zhang; Tao Zhang

doi:10.1021/acs.jpcc.8b06516

Atomic Structure and Magnetic Properties of the Fe₇₈B₁₃Si₉ Amorphous Alloy Surface

Xuan Li, Lei Zuo, Xin Zhang, Tao Zhang^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

The Fe₇₈B₁₃Si₉ amorphous slab, which consists of surface and interior components, was simulated to study the atomic structure and magnetic properties of the surface by ab initio molecular dynamics simulation. It is found that the atomic structure of the surface component is obviously different from that of the interior component. The surface component has higher rhomboidal symmetry (more 1311 and 1321 bond pairs), higher degree of ordering (higher Q₄ and Q₆ values), and lower average coordination number. On the other hand, the magnetic properties are described by the magnetic moment and partial local density of states of Fe, which reveal that the surface component has larger average Fe magnetic moment than that of the interior component because of the low coordination number of Fe-Fe in the surface component.

Original language	English
Pages (from-to)	28613-28618
Number of pages	6
Journal	Journal of Physical Chemistry C
Volume	122
Issue number	50
DOIs	https://doi.org/10.1021/acs.jpcc.8b06516
Publication status	Published - 20 Dec 2018
Externally published	Yes

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title = "Atomic Structure and Magnetic Properties of the Fe78B13Si9 Amorphous Alloy Surface",

abstract = "The Fe78B13Si9 amorphous slab, which consists of surface and interior components, was simulated to study the atomic structure and magnetic properties of the surface by ab initio molecular dynamics simulation. It is found that the atomic structure of the surface component is obviously different from that of the interior component. The surface component has higher rhomboidal symmetry (more 1311 and 1321 bond pairs), higher degree of ordering (higher Q4 and Q6 values), and lower average coordination number. On the other hand, the magnetic properties are described by the magnetic moment and partial local density of states of Fe, which reveal that the surface component has larger average Fe magnetic moment than that of the interior component because of the low coordination number of Fe-Fe in the surface component.",

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T1 - Atomic Structure and Magnetic Properties of the Fe78B13Si9 Amorphous Alloy Surface

AU - Li, Xuan

AU - Zuo, Lei

AU - Zhang, Xin

AU - Zhang, Tao

PY - 2018/12/20

Y1 - 2018/12/20

N2 - The Fe78B13Si9 amorphous slab, which consists of surface and interior components, was simulated to study the atomic structure and magnetic properties of the surface by ab initio molecular dynamics simulation. It is found that the atomic structure of the surface component is obviously different from that of the interior component. The surface component has higher rhomboidal symmetry (more 1311 and 1321 bond pairs), higher degree of ordering (higher Q4 and Q6 values), and lower average coordination number. On the other hand, the magnetic properties are described by the magnetic moment and partial local density of states of Fe, which reveal that the surface component has larger average Fe magnetic moment than that of the interior component because of the low coordination number of Fe-Fe in the surface component.

AB - The Fe78B13Si9 amorphous slab, which consists of surface and interior components, was simulated to study the atomic structure and magnetic properties of the surface by ab initio molecular dynamics simulation. It is found that the atomic structure of the surface component is obviously different from that of the interior component. The surface component has higher rhomboidal symmetry (more 1311 and 1321 bond pairs), higher degree of ordering (higher Q4 and Q6 values), and lower average coordination number. On the other hand, the magnetic properties are described by the magnetic moment and partial local density of states of Fe, which reveal that the surface component has larger average Fe magnetic moment than that of the interior component because of the low coordination number of Fe-Fe in the surface component.

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JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

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ER -

Atomic Structure and Magnetic Properties of the Fe₇₈B₁₃Si₉ Amorphous Alloy Surface

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