New Zirconium Diboride Polymorphs—First-Principles Calculations
Abstract
:1. Introduction
2. Computational Methods
2.1. Optimization of Structures
2.2. Formation Enthalpy and Cohesive Energy
2.3. Mechanical Properties Calculations
2.4. Phonon and Thermodynamic Properties Calculations
3. Results
3.1. Structural Properties
3.2. Mechanical Properties
3.3. Phonon and Thermodynamic Properties
4. Conclusions
- two new hypothetical zirconium diboride (ZrB) polymorphs: (hP6-P6/mmc-space group, no. 194) and (oP6-Pmmn-space group, no. 59) are mechanically and dynamically stable;
- these phases are comparably thermodynamically stable but less stable than the known hP3-P6/mmm phase;
- hP6-P6/mmc phase is ductile and oP6-Pmmn phase is intermediate between brittle and ductile;
- both new phases have a lower hardness than the known hP3-P6/mmm phase.
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
Abbreviations
UHTCs | ultra high-temperature ceramics |
DFT | density functional theory |
DFPT | density functional perturbation theory |
PAW | projector augmented-wave |
PP-PW | pseudopotential, plane-wave |
XC | exchange-correlation |
LDA | local density approximation |
GGA | generalized gradient approximation |
PBE | Perdew-Burke-Ernzerhof |
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Phase | hP3-P6/mmm-No.191 | hP6-P6/mmc-No. 194 | oP6-Pmmn-No. 59 | ||||||||
---|---|---|---|---|---|---|---|---|---|---|---|
Source | Exp. | Calc. | LDA | PBE | PBEsol | LDA | PBE | PBEsol | LDA | PBE | PBEsol |
a | 3.165–3.169 | 3.127–3.197 | 3.135 | 3.173 | 3.156 | 3.025 | 3.076 | 3.050 | 3.057 | 3.100 | 3.071 |
b | 4.931 | 5.029 | 4.981 | ||||||||
c | 3.523—3.547 | 3.490–3.561 | 3.477 | 3.527 | 3.495 | 8.515 | 8.624 | 8.565 | 4.541 | 4.604 | 4.578 |
1.113 | 0.985–1.099 | 1.145 | 1.078 | 1.141 | 0.211 | 0.195 | 0.218 | 0.164 | 0.158 | 0.178 | |
5.67–8.648 | 8.769 | 8.072 | 8.411 | 7.834 | 7.187 | 7.488 | 7.187 | 7.150 | 7.448 | ||
581 | 551–606 | 618 | 591 | 597 | 224 | 214 | 217 | 333 | 325 | 336 | |
581 | 551–606 | 618 | 591 | 597 | 224 | 214 | 217 | 331 | 316 | 334 | |
445 | 436–482 | 477 | 481 | 456 | 495 | 447 | 479 | 436 | 380 | 439 | |
240 | 240–281 | 278 | 253 | 269 | 81 | 73 | 80 | 136 | 134 | 144 | |
240 | 240–281 | 278 | 253 | 269 | 81 | 73 | 80 | 43 | 48 | 35 | |
263 | 252–268 | 283 | 272 | 274 | 1 | 9 | 2 | 122 | 145 | 126 | |
55 | 48–71 | 52 | 47 | 49 | 222 | 196 | 213 | 111 | 80 | 109 | |
121 | 118–169 | 135 | 105 | 126 | 70 | 63 | 69 | 97 | 70 | 88 | |
121 | 118–169 | 135 | 105 | 126 | 70 | 63 | 69 | 99 | 85 | 92 | |
787 | 727 | 753 | 572 | 519 | 555 | 578 | 500 | 569 | |||
566 | 544 | 548 | 162 | 146 | 160 | 301 | 290 | 314 | |||
566 | 544 | 548 | 162 | 146 | 160 | 272 | 283 | 288 | |||
556 | 506 | 538 | 2 | 18 | 4 | 244 | 268 | 252 | |||
556 | 506 | 538 | 2 | 18 | 4 | 221 | 238 | 226 | |||
360 | 392 | 349 | 369 | 338 | 354 | 86 | 96 | 70 | |||
B | 220–245 | 239–260 | 262 | 242 | 250 | 184 | 168 | 178 | 189 | 165 | 187 |
G | 225–243 | 229–243 | 256 | 247 | 248 | 37 | 44 | 37 | 102 | 108 | 100 |
E | 502–554 | 520–555 | 580 | 554 | 560 | 104 | 121 | 105 | 260 | 267 | 256 |
0.109–0.13 | 0.137–0.144 | 0.13 | 0.118 | 0.126 | 0.406 | 0.38 | 0.402 | 0.271 | 0.231 | 0.272 | |
0.99–1.023 | 0.935–0.958 | 0.981 | 1.024 | 0.995 | 0.200 | 0.261 | 0.21 | 0.541 | 0.655 | 0.539 | |
910 | 921–950 | 1007 | 973 | 971 | 794 | 754 | 779 | 787 | 752 | 774 | |
23±0.9 | 23–56 | 46 | 47 | 45 | 2 | 3 | 2 | 12 | 16 | 12 |
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Maździarz, M.; Mościcki, T. New Zirconium Diboride Polymorphs—First-Principles Calculations. Materials 2020, 13, 3022. https://doi.org/10.3390/ma13133022
Maździarz M, Mościcki T. New Zirconium Diboride Polymorphs—First-Principles Calculations. Materials. 2020; 13(13):3022. https://doi.org/10.3390/ma13133022
Chicago/Turabian StyleMaździarz, Marcin, and Tomasz Mościcki. 2020. "New Zirconium Diboride Polymorphs—First-Principles Calculations" Materials 13, no. 13: 3022. https://doi.org/10.3390/ma13133022