The Effects of Al and Ti Additions on the Structural Stability, Mechanical and Electronic Properties of D8m-Structured Ta5Si3
Abstract
:1. Introduction
2. Calculation Details
3. Results and Discussion
3.1. Lattice Parameter
3.2. Site Occupancy of Ternary Elements
3.3. Elastic and Mechanical Properties
3.4. Electronic Structure and Population Analysis
3.5. Debye Temperature
4. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Phase | Type | Substitution Sites | Lattice Parameters | Enthalpy of Formation (eV/Atom) | ||
---|---|---|---|---|---|---|
a (Å) | b (Å) | c (Å) | ||||
Ta | W(A2) | - | 3.309 3.306 a | - | - | - |
Ti | - | - | 2.981 2.954 b | - | - | - |
D8m Ta20Si12 | W5Si3 | - | 10.08 10.01 c 9.862 d | - | 5.183 5.106 c 5.05 d | −0.619 −0.544 c |
Ta19TiSi12 | - | Ta16k | 10.09 | 10.09 | 5.199 | −0.634 |
- | W5Si3 | Ta4b | 10.084 | - | 5.197 | −0.639 |
Ta20Si11Ti | - | Si4a | 10.12 | 10.12 | 5.221 | −0.554 |
- | - | Si8h | 10.15 | 10.11 | 5.210 | −0.557 |
Ta19AlSi12 | - | Ta16k | 10.10 | 10.06 | 5.175 | −0.591 |
- | - | Ta4b | 10.09 | 10.10 | 5.137 | −0.602 |
Ta20Si11Al | - | Si4a | 10.08 | 10.15 | 5.199 | −0.605 |
- | W5Si3 | Si8h | 10.12 | - | 5.180 | −0.605 |
Si | Si(A4) | - | 5.462 5.433 e | - | - | - |
Al | - | - | 4.071 4.052 f | - | - | - |
Structural | Ta (BCC) | Si (Diamond) | Al (FCC) | Ti (Hexagonal) | Ta20Si12 | Ta19Ti4bSi12 | Ta20Si11Al8h |
---|---|---|---|---|---|---|---|
C11 (GPa) | 260 266 a | 160 168 b | 102 97 c | 196 | 386.80 410.19 d | 365.51 | 378.39 |
C12 (GPa) | 149 158 a | 70 65 b | 70 62 c | 57 | 137.12 145.66 d | 133.36 | 137.31 |
C13 (GPa) | - | - | - | 69.59 | 106.55 125.45 d | 112.33 | 116.75 |
C33 (GPa) | - | - | - | 200.12 | 339.40 338.89 d | 298.14 | 317.29 |
C44 (GPa) | 85 87 a | 75 80 b | 22 21 c | 45.98 | 86.68 92.94 d | 84.55 | 85.22 |
C66 (GPa) | - | - | - | 69.86 | 128.03 132.91 d | 130.85 | 131.50 |
Bond | Ta20Si12 | Ta20Si11Al8h | Ta19Ti4bSi12 | ||||||
---|---|---|---|---|---|---|---|---|---|
P | L | N | P | L | N | P | L | N | |
Ta4b-Ta4b | −0.08 | 2.592 | 2 | 0.01 | 2.597 | 2 | 0.01 | 2.599 | 1 |
Ta16k-Ta16k | 0.46 | 2.918 | 8 | 0.45 | 2.903 | 8 | 0.34 | 2.965 | 12 |
Si4a-Si4a | 0.41 | 2.592 | 2 | 0.40 | 2.598 | 2 | 0.40 | 2.599 | 2 |
Si4a-Ta16k | 0.19 | 2.677 | 32 | 0.19 | 2.677 | 32 | 0.19 | 2.682 | 32 |
Ta4b-Si8h | 0.31 | 2.677 | 16 | 0.31 | 2.69 | 14 | 0.35 | 2.696 | 12 |
Si8h-Ta16k | 0.35 | 2.833 | 48 | 0.33 | 2.832 | 43 | 0.40 | 2.78 | 43 |
Al8h-Ta4b | - - - - | 0.30 | 2.735 | 2 | - | ||||
Al8h-Ta16k | 0.41 | 2.930 | 6 | - | |||||
Ti4b-Si8h | - | 0.13 | 2.678 | 4 | |||||
Ti4b-Ta4b | - | −0.24 | 2.599 | 1 |
Phase | Ta | Si | Al | Ti | Ta20Si12 | Ta20Si11Al8h | Ta19Ti4bSi12 |
---|---|---|---|---|---|---|---|
ρ | 16.58 | 2.286 | 2.66 | 4.56 | 12.5 | 12.5 | 12.1 |
νl | 5827 | 8906 | 6474 | 6398 | 5262 | 5227 | 5221 |
νt | 2940 | 5166 | 2980 | 3561 | 2954 | 2906 | 2918 |
νm | 3296 | 5733 | 3357 | 3965 | 3287 | 3236 | 3248 |
Θ | 374 253 a | 626 635 a | 390 428 b | 450 374 b | 385 388 c | 380 | 381 |
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Liu, L.; Cheng, J.; Xu, J.; Munroe, P.; Xie, Z.-H. The Effects of Al and Ti Additions on the Structural Stability, Mechanical and Electronic Properties of D8m-Structured Ta5Si3. Metals 2016, 6, 127. https://doi.org/10.3390/met6060127
Liu L, Cheng J, Xu J, Munroe P, Xie Z-H. The Effects of Al and Ti Additions on the Structural Stability, Mechanical and Electronic Properties of D8m-Structured Ta5Si3. Metals. 2016; 6(6):127. https://doi.org/10.3390/met6060127
Chicago/Turabian StyleLiu, Linlin, Jian Cheng, Jiang Xu, Paul Munroe, and Zong-Han Xie. 2016. "The Effects of Al and Ti Additions on the Structural Stability, Mechanical and Electronic Properties of D8m-Structured Ta5Si3" Metals 6, no. 6: 127. https://doi.org/10.3390/met6060127