Exploration of D022-Type Al3TM(TM = Sc, Ti, V, Zr, Nb, Hf, Ta): Elastic Anisotropy, Electronic Structures, Work Function and Experimental Design
Abstract
:1. Introduction
2. Methods and Details
3. Results and Discussion
3.1. Structural Properties and Stability
3.2. Mechanical Stability, Elastic Properties and Moduli
(C11 − C12) > 0, (C11 + C33 − 2C13) > 0,
[2(C11 + C12) + C33 + 4C13] > 0.
3.3. Mechanical Anisotropy
3.4. Electronic Structures
3.5. Work Function
3.6. Experimental Design
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Species | Atomic Number | a | c | ρ | V | ∆H | ∆E |
---|---|---|---|---|---|---|---|
Al3Sc | 21 | 4.024 | 8.840 | 2.920 | 143.173 | −0.366 | −4.221 |
4.021 [13] | 8.822 [13] | ||||||
Al3Ti | 22 | 3.850 | 8.630 | 3.346 | 127.892 | −0.396 | −4.793 |
3.851 [13] | 8.576 [13] | ||||||
Al3V | 23 | 3.773 | 8.324 | 3.697 | 118.484 | −0.283 | −4.846 |
3.766 [13] | 8.312 [13] | ||||||
3.773 [21] | 8.325 [21] | 118.510 [21] | −0.277 [21] | ||||
Al3Y | 39 | 4.194 | 9.260 | 3.464 | 162.863 | −0.295 | −4.178 |
Al3Zr | 40 | 3.963 | 9.027 | 4.034 | 141.757 | −0.464 | −4.916 |
Al3Nb | 41 | 3.854 | 8.641 | 4.497 | 128.382 | −0.419 | −5.473 |
3.855 [21] | 8.645 [21] | 128.470 [21] | −0.409 [21] | ||||
Al3La | 57 | 4.454 | 9.240 | 3.984 | 183.279 | −0.134 | −3.934 |
Al3Hf | 72 | 3.946 | 8.918 | 6.206 | 138.842 | −0.406 | −4.906 |
3.946 [33] | 8.924 [33] | 138.900 [33] | −0.404 [33] | −5.040 [33] | |||
Al3Ta | 73 | 3.862 | 8.591 | 6.789 | 128.121 | −0.322 | −5.151 |
3.857 [34] | 8.598 [34] | −0.318 [34] |
Species | C11 | C12 | C13 | C33 | C44 | C66 |
---|---|---|---|---|---|---|
Al3Sc | 156.86 | 56.88 | 42.17 | 145.14 | 67.20 | 95.17 |
158.00 [13] | 60.00 [13] | 42.00 [13] | 158.00 [13] | 63.00 [13] | 93.00 [13] | |
Al3Ti | 192.06 | 84.53 | 44.60 | 215.66 | 94.46 | 126.42 |
192.00 [13] | 84.00 [13] | 49.00 [13] | 216.00 [13] | 94.00 [13] | 122.00 [13] | |
Al3V | 227.01 | 89.03 | 45.95 | 258.69 | 99.37 | 130.55 |
233.00 [13] | 77.00 [13] | 47.00 [13] | 258.00 [13] | 104.00 [13] | 129.00 [13] | |
220.87 [21] | 92.69 [21] | 45.26 [21] | 256.95 [21] | 98.57 [21] | 130.25 [21] | |
Al3Y | 132.51 | 58.63 | 38.77 | 128.45 | 51.60 | 84.84 |
Al3Zr | 185.96 | 85.34 | 43.13 | 202.08 | 90.00 | 125.22 |
Al3Nb | 244.54 | 92.28 | 45.94 | 268.13 | 104.57 | 134.22 |
242.57 [21] | 92.85 [21] | 45.78 [21] | 266.84 [21] | 102.41 [21] | 134.03 [21] | |
Al3La | 100.51 | 55.51 | 39.49 | 70.85 | 12.67 | 58.57 |
Al3Hf | 192.46 | 88.32 | 48.29 | 217.76 | 92.91 | 127.96 |
193.60 [33] | 87.10 [33] | 47.40 [33] | 217.80 [33] | 92.40 [33] | 123.30 [33] | |
Al3Ta | 249.05 | 88.99 | 52.89 | 274.55 | 104.96 | 130.05 |
Species | BV | BR | B | GV | GR | G | E | B/G | Hv | |
---|---|---|---|---|---|---|---|---|---|---|
Al3Sc | 82.37 | 81.91 | 82.14 | 67.09 | 63.88 | 65.49 | 155.21 | 0.185 | 1.25 | 14.72 |
84.00 [13] | ||||||||||
92.1 [25] | 91.8 [25] | 91.9 [25] | 74.1 [25] | 71.7 [25] | 72.9 [25] | 173.1 [25] | 0.19 [25] | 1.26 [25] | ||
Al3Ti | 105.25 | 105.14 | 105.19 | 91.47 | 84.71 | 88.09 | 206.60 | 0.173 | 1.19 | 19.32 |
107.00 [13] | ||||||||||
102.4 [25] | 102.2 [25] | 102.3 [25] | 81.8 [25] | 81.7 [25] | 81.8 [25] | 193.8 [25] | 0.18 [25] | 1.25 [25] | ||
Al3V | 119.40 | 119.35 | 119.37 | 101.31 | 97.05 | 99.18 | 233.01 | 0.175 | 1.20 | 20.70 |
118.00 [13] | ||||||||||
118.32 [21] | 97.22 [21] | 228.95 [21] | 0.178 [21] | 1.217 [21] | ||||||
Al3Y | 73.98 | 73.55 | 73.76 | 54.76 | 50.91 | 52.83 | 127.95 | 0.211 | 1.40 | 10.78 |
Al3Zr | 101.91 | 101.61 | 101.76 | 87.87 | 80.58 | 84.23 | 198.04 | 0.176 | 1.21 | 18.45 |
100.8 [25] | 100.6 [25] | 100.7 [25] | 84.6 [25] | 83.3 [25] | 84.0 [25] | 197.2 [25] | 0.17 [25] | 1.20 [25] | ||
Al3Nb | 125.06 | 124.89 | 124.98 | 106.88 | 103.25 | 105.06 | 246.20 | 0.172 | 1.19 | 21.85 |
124.45 [21] | 103.71 [21] | 243.50 [21] | 0.174 [21] | 1.200 [21] | ||||||
Al3La | 60.09 | 56.78 | 58.43 | 25.94 | 18.88 | 22.41 | 59.62 | 0.330 | 2.61 | 1.02 |
Al3Hf | 108.05 | 107.96 | 108.01 | 90.61 | 83.30 | 86.95 | 205.67 | 0.183 | 1.24 | 18.15 |
106.5 [25] | 106.0 [25] | 106.3 [25] | 77.8 [25] | 77.4 [25] | 77.6 [25] | 187.2 [25] | 0.21 [25] | 1.37 [25] | ||
107.60 [33] | 86.60 [33] | 204.80 [33] | 0.180 [33] | 1.24 [33] | ||||||
Al3Ta | 130.22 | 130.18 | 130.21 | 109.53 | 106.85 | 108.19 | 254.17 | 0.175 | 1.20 | 21.94 |
Species | AU | AB | AG | A1 | A2 | A3 |
---|---|---|---|---|---|---|
Al3Sc | 0.257 | 0.282 | 2.448 | 1.235 | 1.235 | 1.904 |
Al3Ti | 0.400 | 0.053 | 3.838 | 1.186 | 1.186 | 2.351 |
Al3V | 0.220 | 0.019 | 2.149 | 1.009 | 1.009 | 1.892 |
Al3Y | 0.385 | 0.294 | 3.648 | 1.125 | 1.125 | 2.297 |
Al3Zr | 0.455 | 0.148 | 4.328 | 1.193 | 1.193 | 2.489 |
Al3Nb | 0.177 | 0.067 | 1.727 | 0.994 | 0.994 | 1.763 |
Al3La | 1.927 | 2.839 | 15.745 | 0.549 | 0.549 | 2.603 |
Al3Hf | 0.440 | 0.043 | 4.203 | 1.185 | 1.185 | 2.457 |
Al3Ta | 0.126 | 0.015 | 1.238 | 1.005 | 1.005 | 1.625 |
Species | B | G | E | |||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
[100] | [010] | [001] | [100] | [010] | [001] | [100] | [010] | [001] | ||||
Al3Sc | 266.74 | 266.74 | 212.26 | 266.74 | 78.78 | 78.78 | 67.20 | 57.33 | 130.84 | 130.84 | 128.50 | 189.79 |
Al3Ti | 325.45 | 325.45 | 297.08 | 325.45 | 108.13 | 108.13 | 94.46 | 68.53 | 151.81 | 151.81 | 201.28 | 255.45 |
Al3V | 364.46 | 364.46 | 345.91 | 364.46 | 112.85 | 112.85 | 99.37 | 81.44 | 188.96 | 188.96 | 245.33 | 279.07 |
Al3Y | 240.26 | 240.26 | 189.66 | 240.26 | 64.17 | 64.17 | 51.60 | 43.06 | 102.58 | 102.58 | 112.72 | 168.70 |
Al3Zr | 321.50 | 321.50 | 276.17 | 321.50 | 104.73 | 104.73 | 90.00 | 64.54 | 143.97 | 143.97 | 188.37 | 251.67 |
Al3Nb | 387.46 | 387.46 | 351.47 | 387.46 | 117.56 | 117.56 | 104.57 | 88.11 | 206.57 | 206.57 | 255.60 | 292.41 |
Al3La | 253.02 | 253.02 | 103.00 | 253.02 | 20.84 | 20.84 | 12.67 | 16.21 | 64.20 | 64.20 | 50.86 | 114.52 |
Al3Hf | 333.26 | 333.26 | 306.61 | 333.26 | 107.66 | 107.66 | 92.91 | 66.74 | 148.61 | 148.61 | 201.15 | 257.63 |
Al3Ta | 393.05 | 393.05 | 375.16 | 393.05 | 116.16 | 116.16 | 104.96 | 90.85 | 212.90 | 212.90 | 257.95 | 285.91 |
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Zhang, G.; Sun, F.; Liu, H.; Ren, X.; Xu, H.; Wang, M.; Fu, Y. Exploration of D022-Type Al3TM(TM = Sc, Ti, V, Zr, Nb, Hf, Ta): Elastic Anisotropy, Electronic Structures, Work Function and Experimental Design. Materials 2021, 14, 2206. https://doi.org/10.3390/ma14092206
Zhang G, Sun F, Liu H, Ren X, Xu H, Wang M, Fu Y. Exploration of D022-Type Al3TM(TM = Sc, Ti, V, Zr, Nb, Hf, Ta): Elastic Anisotropy, Electronic Structures, Work Function and Experimental Design. Materials. 2021; 14(9):2206. https://doi.org/10.3390/ma14092206
Chicago/Turabian StyleZhang, Guowei, Fenger Sun, Heping Liu, Xiaoyan Ren, Hong Xu, Mingjie Wang, and Yizheng Fu. 2021. "Exploration of D022-Type Al3TM(TM = Sc, Ti, V, Zr, Nb, Hf, Ta): Elastic Anisotropy, Electronic Structures, Work Function and Experimental Design" Materials 14, no. 9: 2206. https://doi.org/10.3390/ma14092206