J. Mater. Sci. Technol. ›› 2019, Vol. 35 ›› Issue (4): 530-534.DOI: 10.1016/j.jmst.2018.10.006
• Orginal Article • Previous Articles Next Articles
Haiming Zhangab, Fu-zhi Daia, Huimin Xianga, Zhili Zhangb, Yanchun Zhoua*()
Received:
2018-09-21
Revised:
2018-09-28
Accepted:
2018-09-30
Online:
2019-04-05
Published:
2019-01-28
Contact:
Zhou Yanchun
Haiming Zhang, Fu-zhi Dai, Huimin Xiang, Zhili Zhang, Yanchun Zhou. Crystal structure of Cr4AlB4: A new MAB phase compound discovered in Cr-Al-B system[J]. J. Mater. Sci. Technol., 2019, 35(4): 530-534.
Fig. 1. Experimental X-ray diffraction patterns of the samples prepared at 950 °C (a) and 1000 °C (b), after treated in NaOH solution to remove excess Al. The simulated XRD pattern of Cr4AlB4 is shown at the bottom of the figure. Cr2AlB2 is identified by JCPDS card #072-1847.
Cr-B[ | Building blocks | Cr-Al-B[ | Building blocks |
---|---|---|---|
CrB | Long axis = 7.87? 2 layers of Cr2B2 | Cr2AlB2 | Long axis = 11.05? 2 layers of Cr2B2 2 layers of Al |
Cr3B4 | Long axis = 13.02? 2 layers of Cr3B4 | Cr3AlB4 | Long axis = 8.05? 1 layers of Cr3B4 1 layers of Al |
Cr2B3 | Long axis = 18.12? 2 layers of Cr4B6 | Cr4AlB6 | Long axis = 21.28? 2 layers of Cr4B6 2 layers of Al |
Table 1 Building blocks of Cr-B compounds and Cr-Al-B MAB phases.
Cr-B[ | Building blocks | Cr-Al-B[ | Building blocks |
---|---|---|---|
CrB | Long axis = 7.87? 2 layers of Cr2B2 | Cr2AlB2 | Long axis = 11.05? 2 layers of Cr2B2 2 layers of Al |
Cr3B4 | Long axis = 13.02? 2 layers of Cr3B4 | Cr3AlB4 | Long axis = 8.05? 1 layers of Cr3B4 1 layers of Al |
Cr2B3 | Long axis = 18.12? 2 layers of Cr4B6 | Cr4AlB6 | Long axis = 21.28? 2 layers of Cr4B6 2 layers of Al |
Chemical compositions | Cr (at.%) | Al (at.%) | B (at.%) | Elemental Ratio (Cr:Al:B) |
---|---|---|---|---|
Cr4AlB4 | 44.91 | 12.24 | 42.85 | 3.67:1:3.50 |
44.41 | 11.93 | 43.66 | 3.72:1:3.66 | |
38.50 | 10.66 | 50.84 | 3.61:1:4.77 | |
46.20 | 12.78 | 41.03 | 3.62:1:3.21 | |
32.43 | 9.12 | 58.45 | 3.56:1:6.41 | |
41.34 | 11.17 | 47.05 | 3.70:1:4.21 | |
34.76 | 11.79 | 53.46 | 2.95:1:4.53 | |
39.53 | 11.60 | 48.87 | 3.41:1:4.21 | |
41.50 | 13.61 | 44.90 | 3.02:1:3.30 | |
36.95 | 10.22 | 58.83 | 3.62:1:5.76 |
Table 2 Typical chemical compositions obtained from EDS analysis of Cr4AlB4 grains.
Chemical compositions | Cr (at.%) | Al (at.%) | B (at.%) | Elemental Ratio (Cr:Al:B) |
---|---|---|---|---|
Cr4AlB4 | 44.91 | 12.24 | 42.85 | 3.67:1:3.50 |
44.41 | 11.93 | 43.66 | 3.72:1:3.66 | |
38.50 | 10.66 | 50.84 | 3.61:1:4.77 | |
46.20 | 12.78 | 41.03 | 3.62:1:3.21 | |
32.43 | 9.12 | 58.45 | 3.56:1:6.41 | |
41.34 | 11.17 | 47.05 | 3.70:1:4.21 | |
34.76 | 11.79 | 53.46 | 2.95:1:4.53 | |
39.53 | 11.60 | 48.87 | 3.41:1:4.21 | |
41.50 | 13.61 | 44.90 | 3.02:1:3.30 | |
36.95 | 10.22 | 58.83 | 3.62:1:5.76 |
Formula | Cr4AlB4 | |
---|---|---|
Space group | Immm(71) | |
Formula units | 2 | |
Structure parameters | First-principles calculations | Rietveld refinement |
Lattice constants (?) | a = 2.9321 | a = 2.9343(6) |
b = 18.9116 | b = 18.8911(0) | |
c = 2.9566 | c = 2.9733(7) | |
Atomic positions | Cr1 4g (0,0.2925,0) | Cr1 4g(0,0.2936(5),0) |
Cr2 4h (0.5,0.5866,0) | Cr2 4h(0.5,0.5859(7),0) | |
Al 2b (0,0.5,0.5) | Al 2b (0,0.5,0.5) | |
B1 4h (0,0.3814,0.5) | B1 4h(0,0.3839(8),0.5) | |
B2 4g (0.5,0.6708,0.5) | B2 4g(0.5,0.6646(2),0.5) | |
Bond lengths(?) | B1-B2 = 1.7684 B1-Cr2 = 2.1667 B2-Cr2 = 2.1725 B2-Cr1 = 2.1926 B1-Cr1 = 2.2369 B1-Al = 2.2495 B2-Cr1 = 2.3011 Al -Cr2 = 2.6481 | B1-B2 = 1.7298 B1-Cr2 = 2.1653 B2-Cr2 = 2.1025 B2-Cr1 = 2.2330 B1-Cr1 = 2.2628 B1-Al = 2.1933 B2-Cr1 = 2.4370 Al -Cr2 = 2.6450 |
Table 3 Structural parameters and bond lengths for orthorhombic Cr4AlB4.
Formula | Cr4AlB4 | |
---|---|---|
Space group | Immm(71) | |
Formula units | 2 | |
Structure parameters | First-principles calculations | Rietveld refinement |
Lattice constants (?) | a = 2.9321 | a = 2.9343(6) |
b = 18.9116 | b = 18.8911(0) | |
c = 2.9566 | c = 2.9733(7) | |
Atomic positions | Cr1 4g (0,0.2925,0) | Cr1 4g(0,0.2936(5),0) |
Cr2 4h (0.5,0.5866,0) | Cr2 4h(0.5,0.5859(7),0) | |
Al 2b (0,0.5,0.5) | Al 2b (0,0.5,0.5) | |
B1 4h (0,0.3814,0.5) | B1 4h(0,0.3839(8),0.5) | |
B2 4g (0.5,0.6708,0.5) | B2 4g(0.5,0.6646(2),0.5) | |
Bond lengths(?) | B1-B2 = 1.7684 B1-Cr2 = 2.1667 B2-Cr2 = 2.1725 B2-Cr1 = 2.1926 B1-Cr1 = 2.2369 B1-Al = 2.2495 B2-Cr1 = 2.3011 Al -Cr2 = 2.6481 | B1-B2 = 1.7298 B1-Cr2 = 2.1653 B2-Cr2 = 2.1025 B2-Cr1 = 2.2330 B1-Cr1 = 2.2628 B1-Al = 2.1933 B2-Cr1 = 2.4370 Al -Cr2 = 2.6450 |
Fig. 4. Experimental (black line) and calculated (red line) XRD patterns of Cr4AlB4 and Cr2AlB2. The difference plot (blue line) is shown in the lower part of the figure. Vertical marks indicate the Bragg reflection positions of Cr4AlB4 (green) and Cr2AlB2 (black).
Reflection (hkl) | 2θCal. (°) | 2θObs. (°) | dCal. (?) | dObs. (?) | I/I0Cal. (%) | I/I0Obs. (%) |
---|---|---|---|---|---|---|
0 2 0 | 9.356 | 9.377 | 9.445 | 9.424 | 15.8 | 20.4 |
0 4 0 | 18.774 | — | 4.723 | — | 1.4 | — |
0 6 0 | 28.323 | 28.357 | 3.148 | 3.145 | 10.2 | 12.4 |
0 1 1 | 30.446 | 30.460 | 2.937 | 2.934 | 24.6 | 22.9 |
1 1 0 | 30.812 | 30.856 | 2.900 | 2.896 | 4.6 | 4.5 |
0 3 1 | 33.296 | 33.338 | 2.685 | 2.684 | 26.0 | 24.0 |
1 3 0 | 33.670 | 33.708 | 2.660 | 2.657 | 5.5 | 2.6 |
0 8 0 | 38.077 | 38.122 | 2.361 | 2.359 | 5.8 | 8.2 |
0 5 1 | 38.497 | — | 2.337 | — | 0.4 | — |
1 5 0 | 38.827 | 38.865 | 2.317 | 2.315 | 100.0 | 100.0 |
1 0 1 | 43.285 | — | 2.089 | — | 1.2 | — |
1 2 1 | 44.386 | 44.423 | 2.039 | 2.038 | 96.0 | 86.2 |
0 7 1 | 45.346 | 45.386 | 1.998 | 1.995 | 73.7 | 77.5 |
1 7 0 | 45.634 | — | 1.986 | — | 0.1 | — |
1 4 1 | 47.566 | 47.601 | 1.910 | 1.909 | 18.4 | 14.8 |
0 10 0 | 48.128 | 48.167 | 1.889 | 1.888 | 21.9 | 32.4 |
1 6 1 | 52.538 | 52.578 | 1.740 | 1.739 | 19.5 | 19.0 |
0 9 1 | 53.386 | — | 1.715 | — | 2.5 | — |
1 9 0 | 53.642 | 53.666 | 1.707 | 1.706 | 9.2 | 13.0 |
Table 4 Calculated and experimental data of 2θ, d-spacings and intensities for (hkl) peaks of Cr4AlB4.
Reflection (hkl) | 2θCal. (°) | 2θObs. (°) | dCal. (?) | dObs. (?) | I/I0Cal. (%) | I/I0Obs. (%) |
---|---|---|---|---|---|---|
0 2 0 | 9.356 | 9.377 | 9.445 | 9.424 | 15.8 | 20.4 |
0 4 0 | 18.774 | — | 4.723 | — | 1.4 | — |
0 6 0 | 28.323 | 28.357 | 3.148 | 3.145 | 10.2 | 12.4 |
0 1 1 | 30.446 | 30.460 | 2.937 | 2.934 | 24.6 | 22.9 |
1 1 0 | 30.812 | 30.856 | 2.900 | 2.896 | 4.6 | 4.5 |
0 3 1 | 33.296 | 33.338 | 2.685 | 2.684 | 26.0 | 24.0 |
1 3 0 | 33.670 | 33.708 | 2.660 | 2.657 | 5.5 | 2.6 |
0 8 0 | 38.077 | 38.122 | 2.361 | 2.359 | 5.8 | 8.2 |
0 5 1 | 38.497 | — | 2.337 | — | 0.4 | — |
1 5 0 | 38.827 | 38.865 | 2.317 | 2.315 | 100.0 | 100.0 |
1 0 1 | 43.285 | — | 2.089 | — | 1.2 | — |
1 2 1 | 44.386 | 44.423 | 2.039 | 2.038 | 96.0 | 86.2 |
0 7 1 | 45.346 | 45.386 | 1.998 | 1.995 | 73.7 | 77.5 |
1 7 0 | 45.634 | — | 1.986 | — | 0.1 | — |
1 4 1 | 47.566 | 47.601 | 1.910 | 1.909 | 18.4 | 14.8 |
0 10 0 | 48.128 | 48.167 | 1.889 | 1.888 | 21.9 | 32.4 |
1 6 1 | 52.538 | 52.578 | 1.740 | 1.739 | 19.5 | 19.0 |
0 9 1 | 53.386 | — | 1.715 | — | 2.5 | — |
1 9 0 | 53.642 | 53.666 | 1.707 | 1.706 | 9.2 | 13.0 |
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