In Situ Raman Spectroscopy and DFT Studies of the Phase Transition from Zircon to Reidite at High P–T Conditions
Abstract
:1. Introduction
2. Materials and Methods
3. Results and Discussion
4. Conclusions
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Run | Temperature (K) | Pressure (GPa) | Zircon–Reidite Transition Pressure (GPa) |
(In situ Raman observation at high temperature and high pressure) | |||
DD0079 | 298 | 1.2–7.6 | — 1 |
DD0080 2 | 298 | 6.6–15.1 | — |
DD0091 | 298 | 9.2–19.5 | 19.1 |
DD0114 | 298 | 4.4–18.4 | — |
DD0115 | 298 | 11.4–26.0 | 19.5 |
DD0123 | 298 | 13.6–25.0 | 21.0 |
DD0214 | 298 | 0.6–21.8 | 20.0 |
DD0162(1) | 373 | 6.5–14.3 | — |
DD0162(2) 3 | 373 | 10.4–25.0 | 18.7 |
DD0159 | 473 | 13.7–25.0 | 16.0 |
Run | Temperature (K) | Pressure (GPa) | Recovered Samples |
(Ex situ Raman observation at room temperature and atmospheric pressure) | |||
CD0155 | 298 | 24.0 | zircon + reidite |
CD0031 | 373 | 8.7 | zircon |
CD0039 | 373 | 13.2 | zircon |
CD0032 | 473 | 9.4 | zircon |
CD0154 | 500 | 16.1 | zircon + reidite |
CD0033 | 573 | 8.7 | zircon |
CD0172(1) 4 | 600 | 12.5 | zircon |
CD0172(2) | 700 | 10.0 | zircon |
CD0172(3) | 800 | 15.2 | zircon + reidite |
Vibrational Modes | 1 (cm−1) | 2 (cm−1) | 3 (cm−1) | 4 (cm−1) | 5 (cm−1) |
---|---|---|---|---|---|
Eg (1) | 202 | 196 (+6) 6 | 204 (−2) | — | 209 (−7) |
Bg (1) | — | — | 238 | 237.9 | 242 |
Eg (2) | 297 | — | 297 (0) | 297.0 (0) | 300 (−3) |
Ag (1) | 327 | 320 (+7) | 327 (0) | 326.4 (−0.6) | 326 (+1) |
Bg (2) | 355 | 343 (+12) | 353 (+2) | 349 (+6) | 350 (+5) |
Ag (2) | 403 | — | 406 (−3) | 406.1 (−3.1) | 409 (−6) |
Eg (3) | 453 | — | — | — | 458 (−5) |
Bg (3) | 463 | 456 (+7) | 464 (−1) | 465.8 (−2.8) | 465 (−2) |
Eg (4) | 558 | 552 (+6) | 558 (0) | 558.4 (−0.4) | 558 (0) |
Bg (4) | 610 | 604 | 610 (0) | 610.9 (−0.9) | 608 (+2) |
Bg (5) | 844 | 842 (+2) | 847 (−3) | 847 (−3) | 852 (−8) |
Ag (3) | — | — | — | — | 861 |
Eg (5) | 884 | 880 (+4) | 887 (−3) | 886.4 (−2.4) | 891 (−7) |
Temperature T (K) | Kinetic Transition Pressure Pk (GPa) | Equilibrium Transition Pressure Pe (GPa) | Driving Force ΔGf (kJ/mol) | Activation Energy ΔG (kJ/mol) |
---|---|---|---|---|
298 | 19.5 1 | 6.1 | 49.0 | 9.4 |
373 | 18.7 | 6.3 | 45.3 | 16.2 |
473 | 16.0 | 6.5 | 34.9 | 27.9 |
573 | 14.0 2 | 6.7 | 26.8 | 42.1 |
673 | 11.8 | 6.9 | 18.0 | 58.7 |
773 | 9.7 | 7.1 | 9.6 | 77.4 |
873 | 7.5 | 7.3 | 0.7 | 98.0 |
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Gao, Y.; Zheng, Z.; Zhao, X.; Liu, Y.; Chen, J.; Li, Y.; Xiong, M.; Zu, X.; Mei, S. In Situ Raman Spectroscopy and DFT Studies of the Phase Transition from Zircon to Reidite at High P–T Conditions. Minerals 2022, 12, 1618. https://doi.org/10.3390/min12121618
Gao Y, Zheng Z, Zhao X, Liu Y, Chen J, Li Y, Xiong M, Zu X, Mei S. In Situ Raman Spectroscopy and DFT Studies of the Phase Transition from Zircon to Reidite at High P–T Conditions. Minerals. 2022; 12(12):1618. https://doi.org/10.3390/min12121618
Chicago/Turabian StyleGao, Yue, Zhi Zheng, Xia Zhao, Yuegao Liu, Jiangzhi Chen, Yan Li, Mengjun Xiong, Xiaotao Zu, and Shenghua Mei. 2022. "In Situ Raman Spectroscopy and DFT Studies of the Phase Transition from Zircon to Reidite at High P–T Conditions" Minerals 12, no. 12: 1618. https://doi.org/10.3390/min12121618