First-principles calculations of magnetic and mechanical properties of Fe-based nanocrystalline alloy Fe80Si10Nb6B2Cu2
, , , , et | 29 nov. 2021
Publié en ligne: 29 nov. 2021
Pages: 1145 - 1152
Reçu: 15 avr. 2021
Accepté: 21 juil. 2021
© 2021 Chong Sun et al., published by Sciendo
This work is licensed under the Creative Commons Attribution 4.0 International License.
Fig. 1
The model of Fe-based nanocrystalline alloy Fe80Si10Nb6B2Cu2.Fig. 2
Band structure of Fe-based nano-alloys Fe80Si10Nb6B2Cu2.Fig. 3
The DOS and PDOS of Fe-based nano-alloys Fe80Si10Nb6B2Cu2.Fig. 4
Spin density of states of Fe-based nano-alloys Fe80Si10Nb6B2Cu2.Fig. 5
Spin state densities of each element in Fe80Si10Nb6B2Cu2Atomic charge and magnetic moment of Fe80Si10Nb6B2Cu2.
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 |
Population and magnetic moment of bonding between adjacent elements.
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 |
Elastic constants of Fe80Si10Nb6B2Cu2.
C11 |
C12 |
C44 |
133.3397 GPa |
115.4345 GPa |
119.0811 GPa |