Acta Metallurgica Sinica (English Letters) ›› 2014, Vol. 27 ›› Issue (6): 1057-1062.DOI: 10.1007/s40195-014-0120-9
• Orginal Article • Previous Articles Next Articles
Li Shunning, Liu Baixin, Liu Jianbo()
Received:
2014-08-15
Revised:
2014-08-15
Online:
2014-08-15
Published:
2015-07-23
Li Shunning, Liu Baixin, Liu Jianbo. First Principles Study of Structural Stability and Magnetic Property of Non-equilibrium Co-Mo Alloys[J]. Acta Metallurgica Sinica (English Letters), 2014, 27(6): 1057-1062.
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Fig. 1 The crystal structures discussed in the present work, calculations are carried out for A15, D03, D09, D019, and L12 structures at Co3Mo and CoMo3, and for B1, B2, B3, B81, and B11 structures at CoMo
Structures | a (nm) | c (nm) | V (10-3 nm3) | E (eV) | M Co (μB) | M Mo (μB) |
---|---|---|---|---|---|---|
D019 | 0.510 | 0.408 | 11.48 | -8.113 (-8.108) | 0.40 | -0.20 |
L12 | 0.359 | 11.52 | -8.606 (-8.058) | 0.28 | -0.13 | |
A15 | 0.458 | 11.99 | -7.950 (-7.882) | 1.03 | -0.28 | |
D03 | 0.574 | 11.82 | -7.840 (-7.823) | 1.34 | -0.07 | |
D09 | 21.61 | -5.970 (-5.941) | 0.58 | -0.17 |
Table 1 Calculated properties of Co3Mo, including lattice constants (a and c), atomic volume (V), total energy per atom (E), and magnetic moments per atom of Co and Mo (M Co and M Mo), in the A15, D03, D09, D019, and L12 structures arranged in the order of relative stability (from the most stable to the least stable)
Structures | a (nm) | c (nm) | V (10-3 nm3) | E (eV) | M Co (μB) | M Mo (μB) |
---|---|---|---|---|---|---|
D019 | 0.510 | 0.408 | 11.48 | -8.113 (-8.108) | 0.40 | -0.20 |
L12 | 0.359 | 11.52 | -8.606 (-8.058) | 0.28 | -0.13 | |
A15 | 0.458 | 11.99 | -7.950 (-7.882) | 1.03 | -0.28 | |
D03 | 0.574 | 11.82 | -7.840 (-7.823) | 1.34 | -0.07 | |
D09 | 21.61 | -5.970 (-5.941) | 0.58 | -0.17 |
Structures | a (nm) | c (nm) | V (10-3 nm3) | E (eV) | M Co (μB) | M Mo (μB) |
---|---|---|---|---|---|---|
B11 | 0.309 | 0.548 | 13.12 | -8.878 | 0.00 | 0.00 |
B81 | 0.268 | 0.851 | 13.19 | -8.778 | 0.55 | -0.05 |
B2 | 0.297 | 13.15 | -8.728 | 1.49 | 0.42 | |
B1 | 0.485 | 14.24 | -8.244 | 0.02 | 0.00 | |
B3 | 0.525 | 18.09 | -7.653 | 0.00 | 0.00 |
Table 2 Calculated properties of CoMo, including lattice constants (a and c), atomic volume (V), total energy per atom (E), and magnetic moments per atom of Co and Mo (M Co and M Mo), in the B1, B2, B3, B81, and B11 structures arranged in the order of relative stability (from the most stable to the least stable)
Structures | a (nm) | c (nm) | V (10-3 nm3) | E (eV) | M Co (μB) | M Mo (μB) |
---|---|---|---|---|---|---|
B11 | 0.309 | 0.548 | 13.12 | -8.878 | 0.00 | 0.00 |
B81 | 0.268 | 0.851 | 13.19 | -8.778 | 0.55 | -0.05 |
B2 | 0.297 | 13.15 | -8.728 | 1.49 | 0.42 | |
B1 | 0.485 | 14.24 | -8.244 | 0.02 | 0.00 | |
B3 | 0.525 | 18.09 | -7.653 | 0.00 | 0.00 |
Structures | a (nm) | c (nm) | V (10-3 nm3) | E (eV) |
---|---|---|---|---|
A15 | 0.486 | 14.37 | -9.920 | |
L12 | 0.386 | 14.35 | -9.781 | |
D03 | 0.614 | 14.46 | -9.741 | |
D019 | 0.554 | 0.435 | 14.45 | -9.722 |
D09 | 0.445 | 22.00 | -7.813 |
Table 3 Calculated properties of CoMo3, including lattice constants (a and c), atomic volume (V), total energy per atom (E), in the A15, L12, D03, D019, and D09 structures arranged in the order of relative stability (from the most stable to the least stable)
Structures | a (nm) | c (nm) | V (10-3 nm3) | E (eV) |
---|---|---|---|---|
A15 | 0.486 | 14.37 | -9.920 | |
L12 | 0.386 | 14.35 | -9.781 | |
D03 | 0.614 | 14.46 | -9.741 | |
D019 | 0.554 | 0.435 | 14.45 | -9.722 |
D09 | 0.445 | 22.00 | -7.813 |
Phases | Structures | C 11 | C 33 | C 44 | C 66 | C 12 | C 13 |
---|---|---|---|---|---|---|---|
Co3Mo | D019 | 4.72 | 5.01 | 1.39 | 1.10 | 1.95 | 1.70 |
L12 | 3.99 | 1.75 | 2.02 | ||||
A15 | 3.95 | -0.90 | 1.62 | ||||
D03 | 2.06 | 1.38 | 2.81 | ||||
D09 | 1.79 | -0.11 | 0.23 | ||||
CoMo | B11 | 2.97 | 4.09 | 1.19 | 0.85 | 2.88 | 1.87 |
B81 | 3.18 | 4.08 | 0.25 | 0.69 | 2.68 | 1.69 | |
B2 | 1.36 | 0.57 | 3.20 | ||||
B1 | 3.18 | -0.21 | 1.64 | ||||
B3 | 0.96 | -0.98 | 1.58 | ||||
CoMo3 | A15 | 4.73 | 0.85 | 1.63 | |||
L12 | 2.73 | 1.05 | 2.55 | ||||
D03 | 2.98 | 0.89 | 2.48 | ||||
D019 | 3.24 | 3.46 | 0.55 | 0.19 | 2.15 | 2.20 | |
D09 | 2.42 | -0.27 | 0.72 |
Table 4 Calculated elastic constants (C ij ) of the structures studied in the present work (in 105 MPa)
Phases | Structures | C 11 | C 33 | C 44 | C 66 | C 12 | C 13 |
---|---|---|---|---|---|---|---|
Co3Mo | D019 | 4.72 | 5.01 | 1.39 | 1.10 | 1.95 | 1.70 |
L12 | 3.99 | 1.75 | 2.02 | ||||
A15 | 3.95 | -0.90 | 1.62 | ||||
D03 | 2.06 | 1.38 | 2.81 | ||||
D09 | 1.79 | -0.11 | 0.23 | ||||
CoMo | B11 | 2.97 | 4.09 | 1.19 | 0.85 | 2.88 | 1.87 |
B81 | 3.18 | 4.08 | 0.25 | 0.69 | 2.68 | 1.69 | |
B2 | 1.36 | 0.57 | 3.20 | ||||
B1 | 3.18 | -0.21 | 1.64 | ||||
B3 | 0.96 | -0.98 | 1.58 | ||||
CoMo3 | A15 | 4.73 | 0.85 | 1.63 | |||
L12 | 2.73 | 1.05 | 2.55 | ||||
D03 | 2.98 | 0.89 | 2.48 | ||||
D019 | 3.24 | 3.46 | 0.55 | 0.19 | 2.15 | 2.20 | |
D09 | 2.42 | -0.27 | 0.72 |
Fig. 2 Total density of states (DOS, states per eV per formula), partial DOS of the Co 3d (blue dash dot line), and Mo 4d (red short dash line) electrons of Co3Mo in the A15, D03, D09, D019, and L12 structures (the Fermi level is at the energy of zero)
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