Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining
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Using a combination of global optimization and data mining, we identify feasible modifications of an ionic Ce-O-N ceramic compound, with composition Ce2ON2, that should at least be metastable at T = 0 K. The energy landscape of Ce2ON2 has been explored for various pressures using empirical potentials followed by ab initio level optimizations, and a multitude of structure candidates has been analyzed. The structure of the energetically lowest modification among these candidates at standard pressure, α-Ce2ON2, is predicted to be similar to the AlCo2Pr2 structure type.
Кључне речи:
Ce-O-N compounds / computational studies / data mining / global optimization / structure predictionИзвор:
Journal of Phase Equilibria and Diffusion, 2020, 41, 4, 538-549Финансирање / пројекти:
- Projekt DEAL
- Синтеза, процесирање и карактеризација наноструктурних материјала за примену у области енергије, механичког инжењерства, заштите животне стредине и биомедицине (RS-45012)
DOI: 10.1007/s11669-020-00823-3
ISSN: 1547-7037
WoS: 000545879900001
Scopus: 2-s2.0-85087570108
Институција/група
VinčaTY - JOUR AU - Zagorac, Jelena B. AU - Schön, Johann Christian AU - Matović, Branko AU - Škundrić, Tamara AU - Zagorac, Dejan PY - 2020 UR - https://vinar.vin.bg.ac.rs/handle/123456789/9076 AB - Using a combination of global optimization and data mining, we identify feasible modifications of an ionic Ce-O-N ceramic compound, with composition Ce2ON2, that should at least be metastable at T = 0 K. The energy landscape of Ce2ON2 has been explored for various pressures using empirical potentials followed by ab initio level optimizations, and a multitude of structure candidates has been analyzed. The structure of the energetically lowest modification among these candidates at standard pressure, α-Ce2ON2, is predicted to be similar to the AlCo2Pr2 structure type. T2 - Journal of Phase Equilibria and Diffusion T1 - Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining VL - 41 IS - 4 SP - 538 EP - 549 DO - 10.1007/s11669-020-00823-3 ER -
@article{ author = "Zagorac, Jelena B. and Schön, Johann Christian and Matović, Branko and Škundrić, Tamara and Zagorac, Dejan", year = "2020", abstract = "Using a combination of global optimization and data mining, we identify feasible modifications of an ionic Ce-O-N ceramic compound, with composition Ce2ON2, that should at least be metastable at T = 0 K. The energy landscape of Ce2ON2 has been explored for various pressures using empirical potentials followed by ab initio level optimizations, and a multitude of structure candidates has been analyzed. The structure of the energetically lowest modification among these candidates at standard pressure, α-Ce2ON2, is predicted to be similar to the AlCo2Pr2 structure type.", journal = "Journal of Phase Equilibria and Diffusion", title = "Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining", volume = "41", number = "4", pages = "538-549", doi = "10.1007/s11669-020-00823-3" }
Zagorac, J. B., Schön, J. C., Matović, B., Škundrić, T.,& Zagorac, D.. (2020). Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining. in Journal of Phase Equilibria and Diffusion, 41(4), 538-549. https://doi.org/10.1007/s11669-020-00823-3
Zagorac JB, Schön JC, Matović B, Škundrić T, Zagorac D. Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining. in Journal of Phase Equilibria and Diffusion. 2020;41(4):538-549. doi:10.1007/s11669-020-00823-3 .
Zagorac, Jelena B., Schön, Johann Christian, Matović, Branko, Škundrić, Tamara, Zagorac, Dejan, "Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining" in Journal of Phase Equilibria and Diffusion, 41, no. 4 (2020):538-549, https://doi.org/10.1007/s11669-020-00823-3 . .