<abstract xmlns="http://www.w3.org/1999/xhtml">

Based on the first-principles calculation method of density functional theory (DFT), the crystal structure, band structure, magnetic moment, density of state, elastic constant and population analysis of Fe80Si10Nb6B2Cu2 are calculated. The calculation results show that the Fe-based nanocrystalline alloy of this composition has a stable structure, strong resistance to deformation, high hardness and is an alloy with good flexibility. The energy band structure of spin-up and spin-down is basically the same, and the energy gap is 0 eV, showing metallicity. The asymmetry of the electronic state density between the spin-up and spin-down states indicates that the alloy is ferromagnetic, with a magnetic moment of 84.15 μ; the Fe element plays a decisive role in the magnetic properties of this alloy.
</abstract>

Based on the first-principles calculation method of density functional theory (DFT), the crystal structure, band structure, magnetic moment, density of state, elastic constant and population analysis of Fe80Si10Nb6B2Cu2 are calculated. The calculation results show that the Fe-based nanocrystalline alloy of this composition has a stable structure, strong resistance to deformation, high hardness and is an alloy with good flexibility. The energy band structure of spin-up and spin-down is basically the same, and the energy gap is 0 eV, showing metallicity. The asymmetry of the electronic state density between the spin-up and spin-down states indicates that the alloy is ferromagnetic, with a magnetic moment of 84.15 μ; the Fe element plays a decisive role in the magnetic properties of this alloy.

First-principles calculations of magnetic and mechanical properties of Fe-based nanocrystalline alloy Fe80Si10Nb6B2Cu2

State Grid Hebei Marketing Service Center

Applied Mathematics and Nonlinear Sciences

This work is licensed under the Creative Commons Attribution 4.0 International License.

First-principles calculations of magnetic and mechanical properties of Fe-based nanocrystalline alloy FeSiNbBCu

Based on the first-principles calculation method of density functional theory (DFT), the crystal structure, band structure, magnetic moment, density of state,...

Atom	Electron in orbit				Charge/e	Spin/μ

	s	P	d	Total

B	0.56	1.18	0.00	1.74	−0.56	−0.08
B	0.57	1.16	0.00	1.72	−0.52	−0.08
Cu	0.48	0.58	4.85	5.91	−0.89	−0.08
Cu	0.46	0.54	4.86	5.86	−0.82	−0.09
Si	0.65	1.28	0.00	1.93	−0.02	−0.17
. . . . . .	. . . . . .	. . . . . .	. . . . . .	. . . . . .	. . . . . .	. . . . . .
Si	0.65	1.32	0.00	1.97	−0.07	−0.15
Nb	1.34	2.39	1.78	5.51	1.34	−0.64
. . . . . .	. . . . . .	. . . . . .	. . . . . .	. . . . . .	. . . . . .	. . . . . .
Nb	1.30	2.75	1.88	5.93	0.62	−0.52
Fe	0.41	0.27	4.22	4.90	−0.01	1.79
......	. . . . . .	. . . . . .	. . . . . .	. . . . . .	. . . . . .	. . . . . .
Fe	0.39	0.27	4.26	4.92	0.02	1.86

Bond	Population	Spin(μB)

Fe-Fe	0.15	0.02
Fe-Si	0.35	0.01
Fe-Nb	−0.01	−0.01
Fe-B	0.16	0.01
Fe-Cu	−0.17	0.05
Si-B	0.17	−0.00
Si-Cu	0.34	−0.00
Nb-B	−0.11	−0.01
Nb-Cu	−025	−0.00
B-Cu	0.28	0.01
Si-Si	0.22	−0.00
Nb-Nb	−0.42	0.14

First-principles calculations of magnetic and mechanical properties of Fe-based nanocrystalline alloy Fe₈₀Si₁₀Nb₆B₂Cu₂

Published Online: Nov 29, 2021

Page range: 1145 - 1152

Received: Apr 15, 2021

Accepted: Jul 21, 2021

DOI: https://doi.org/10.2478/amns.2021.2.00109

Keywords
first principles, Fe-based alloy, magnetic properties, elastic constant

© 2021 Chong Sun et al., published by Sciendo

This work is licensed under the Creative Commons Attribution 4.0 International License.

Fig. 1

Fig. 2

Fig. 3

Fig. 4

Fig. 5

Atomic charge and magnetic moment of Fe80Si10Nb6B2Cu2.

Population and magnetic moment of bonding between adjacent elements.

Elastic constants of Fe80Si10Nb6B2Cu2.

First-principles calculations of magnetic and mechanical properties of Fe-based nanocrystalline alloy Fe80Si10Nb6B2Cu2

Published Online: Nov 29, 2021

Page range: 1145 - 1152

Received: Apr 15, 2021

Accepted: Jul 21, 2021

DOI: https://doi.org/10.2478/amns.2021.2.00109

Keywordsfirst principles, Fe-based alloy, magnetic properties, elastic constant

© 2021 Chong Sun et al., published by Sciendo

This work is licensed under the Creative Commons Attribution 4.0 International License.

Fig. 1

Fig. 2

Fig. 3

Fig. 4

Fig. 5

Atomic charge and magnetic moment of Fe80Si10Nb6B2Cu2.

Population and magnetic moment of bonding between adjacent elements.

Elastic constants of Fe80Si10Nb6B2Cu2.

First-principles calculations of magnetic and mechanical properties of Fe-based nanocrystalline alloy Fe₈₀Si₁₀Nb₆B₂Cu₂

Keywords
first principles, Fe-based alloy, magnetic properties, elastic constant