Zinc oxide: Connecting theory and experiment
2013
Autori
Zagorac, DejanSchoen, Johann Christian
Zagorac, Jelena B.
Pentin, Ilya Vladimirovich
Jansen, Martin
Članak u časopisu
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
Zinc oxide (ZnO) is a material with a great variety of industrial applications including high heat capacity, thermal conductivity and temperature stability. Clearly, it would be of great importance to find new stable and/or metastable modifications of zinc oxide, and investigate the influence of pressure and/or temperature on these structures, and try to connect theoretical results to experimental observations. In order to reach this goal, we performed several research studies, using modern theoretical methods. We have predicted possible crystal structures for ZnO using simulated annealing (SA), followed by investigations of the barrier structure using the threshold algorithm (TA). Finally, we have performed calculations using the prescribed path algorithm (PP), where connections between experimental structures on the energy landscape, and in particular transition states, were investigated in detail. The results were in good agreement with previous theoretical and experimental observat...ions, where available, and we have found several additional (meta) stable modifications at standard, elevated and negative pressures. Furthermore, we were able to gain new insight into synthesis conditions for the various ZnO modifications and to connect our results to the actual synthesis and transformation routes.
Ključne reči:
structure prediction / zinc oxide / prescribed path / threshold algorithmIzvor:
Processing and Application of Ceramics, 2013, 7, 3, 111-116Kolekcije
Institucija/grupa
VinčaTY - JOUR AU - Zagorac, Dejan AU - Schoen, Johann Christian AU - Zagorac, Jelena B. AU - Pentin, Ilya Vladimirovich AU - Jansen, Martin PY - 2013 UR - https://vinar.vin.bg.ac.rs/handle/123456789/2744 AB - Zinc oxide (ZnO) is a material with a great variety of industrial applications including high heat capacity, thermal conductivity and temperature stability. Clearly, it would be of great importance to find new stable and/or metastable modifications of zinc oxide, and investigate the influence of pressure and/or temperature on these structures, and try to connect theoretical results to experimental observations. In order to reach this goal, we performed several research studies, using modern theoretical methods. We have predicted possible crystal structures for ZnO using simulated annealing (SA), followed by investigations of the barrier structure using the threshold algorithm (TA). Finally, we have performed calculations using the prescribed path algorithm (PP), where connections between experimental structures on the energy landscape, and in particular transition states, were investigated in detail. The results were in good agreement with previous theoretical and experimental observations, where available, and we have found several additional (meta) stable modifications at standard, elevated and negative pressures. Furthermore, we were able to gain new insight into synthesis conditions for the various ZnO modifications and to connect our results to the actual synthesis and transformation routes. T2 - Processing and Application of Ceramics T1 - Zinc oxide: Connecting theory and experiment VL - 7 IS - 3 SP - 111 EP - 116 DO - 10.2298/PAC1303111Z ER -
@article{ author = "Zagorac, Dejan and Schoen, Johann Christian and Zagorac, Jelena B. and Pentin, Ilya Vladimirovich and Jansen, Martin", year = "2013", abstract = "Zinc oxide (ZnO) is a material with a great variety of industrial applications including high heat capacity, thermal conductivity and temperature stability. Clearly, it would be of great importance to find new stable and/or metastable modifications of zinc oxide, and investigate the influence of pressure and/or temperature on these structures, and try to connect theoretical results to experimental observations. In order to reach this goal, we performed several research studies, using modern theoretical methods. We have predicted possible crystal structures for ZnO using simulated annealing (SA), followed by investigations of the barrier structure using the threshold algorithm (TA). Finally, we have performed calculations using the prescribed path algorithm (PP), where connections between experimental structures on the energy landscape, and in particular transition states, were investigated in detail. The results were in good agreement with previous theoretical and experimental observations, where available, and we have found several additional (meta) stable modifications at standard, elevated and negative pressures. Furthermore, we were able to gain new insight into synthesis conditions for the various ZnO modifications and to connect our results to the actual synthesis and transformation routes.", journal = "Processing and Application of Ceramics", title = "Zinc oxide: Connecting theory and experiment", volume = "7", number = "3", pages = "111-116", doi = "10.2298/PAC1303111Z" }
Zagorac, D., Schoen, J. C., Zagorac, J. B., Pentin, I. V.,& Jansen, M.. (2013). Zinc oxide: Connecting theory and experiment. in Processing and Application of Ceramics, 7(3), 111-116. https://doi.org/10.2298/PAC1303111Z
Zagorac D, Schoen JC, Zagorac JB, Pentin IV, Jansen M. Zinc oxide: Connecting theory and experiment. in Processing and Application of Ceramics. 2013;7(3):111-116. doi:10.2298/PAC1303111Z .
Zagorac, Dejan, Schoen, Johann Christian, Zagorac, Jelena B., Pentin, Ilya Vladimirovich, Jansen, Martin, "Zinc oxide: Connecting theory and experiment" in Processing and Application of Ceramics, 7, no. 3 (2013):111-116, https://doi.org/10.2298/PAC1303111Z . .