Exploring the energy landscape and crystal structures of CrSi2N4
Само за регистроване кориснике
2023
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The Cr−Si−N system is of great interest for materials with advanced tribological and mechanical properties. So far, experimental data have been reported on Cr−Si−N coating, nanocrystalline phases, and thin films, together with theoretically predicted 1D and 2D hetero-structures, and 3D bulk Cr2SiN4 modifications. This study predicts possible bulk Cr−Si−N phases with the composition CrSi2N4. A multi-methodological approach has been employed to explore the system's energy landscape, where global optimization was combined with data mining and the Primitive Cell for Atom Exchange (PCAE) method. Local optimization of the structure candidates was performed on the DFT level using the GGA-PBE and the LDA-PZ approximation. The ten energetically most favorable structure candidates discovered in the CrSi2N4 chemical system mostly exhibited monoclinic symmetry but with a variety of structural features, from zeolite-like structures to polytypic behavior. Finally, the bulk modulus of these possible ...modifications was computed for a pressure range of up to 10 GPa.
Извор:
Zeitschrift für anorganische und allgemeine Chemie, 2023
DOI: 10.1002/zaac.202300130
ISSN: 0044-2313; 1521-3749
Scopus: 2-s2.0-85173525736
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Институција/група
VinčaTY - JOUR AU - Škundrić, Tamara AU - Schön, Johann Christian AU - Zarubica, Aleksandra AU - Fonović, Matej AU - Zagorac, Dejan PY - 2023 UR - https://vinar.vin.bg.ac.rs/handle/123456789/11728 AB - The Cr−Si−N system is of great interest for materials with advanced tribological and mechanical properties. So far, experimental data have been reported on Cr−Si−N coating, nanocrystalline phases, and thin films, together with theoretically predicted 1D and 2D hetero-structures, and 3D bulk Cr2SiN4 modifications. This study predicts possible bulk Cr−Si−N phases with the composition CrSi2N4. A multi-methodological approach has been employed to explore the system's energy landscape, where global optimization was combined with data mining and the Primitive Cell for Atom Exchange (PCAE) method. Local optimization of the structure candidates was performed on the DFT level using the GGA-PBE and the LDA-PZ approximation. The ten energetically most favorable structure candidates discovered in the CrSi2N4 chemical system mostly exhibited monoclinic symmetry but with a variety of structural features, from zeolite-like structures to polytypic behavior. Finally, the bulk modulus of these possible modifications was computed for a pressure range of up to 10 GPa. T2 - Zeitschrift für anorganische und allgemeine Chemie T1 - Exploring the energy landscape and crystal structures of CrSi2N4 DO - 10.1002/zaac.202300130 ER -
@article{ author = "Škundrić, Tamara and Schön, Johann Christian and Zarubica, Aleksandra and Fonović, Matej and Zagorac, Dejan", year = "2023", abstract = "The Cr−Si−N system is of great interest for materials with advanced tribological and mechanical properties. So far, experimental data have been reported on Cr−Si−N coating, nanocrystalline phases, and thin films, together with theoretically predicted 1D and 2D hetero-structures, and 3D bulk Cr2SiN4 modifications. This study predicts possible bulk Cr−Si−N phases with the composition CrSi2N4. A multi-methodological approach has been employed to explore the system's energy landscape, where global optimization was combined with data mining and the Primitive Cell for Atom Exchange (PCAE) method. Local optimization of the structure candidates was performed on the DFT level using the GGA-PBE and the LDA-PZ approximation. The ten energetically most favorable structure candidates discovered in the CrSi2N4 chemical system mostly exhibited monoclinic symmetry but with a variety of structural features, from zeolite-like structures to polytypic behavior. Finally, the bulk modulus of these possible modifications was computed for a pressure range of up to 10 GPa.", journal = "Zeitschrift für anorganische und allgemeine Chemie", title = "Exploring the energy landscape and crystal structures of CrSi2N4", doi = "10.1002/zaac.202300130" }
Škundrić, T., Schön, J. C., Zarubica, A., Fonović, M.,& Zagorac, D.. (2023). Exploring the energy landscape and crystal structures of CrSi2N4. in Zeitschrift für anorganische und allgemeine Chemie. https://doi.org/10.1002/zaac.202300130
Škundrić T, Schön JC, Zarubica A, Fonović M, Zagorac D. Exploring the energy landscape and crystal structures of CrSi2N4. in Zeitschrift für anorganische und allgemeine Chemie. 2023;. doi:10.1002/zaac.202300130 .
Škundrić, Tamara, Schön, Johann Christian, Zarubica, Aleksandra, Fonović, Matej, Zagorac, Dejan, "Exploring the energy landscape and crystal structures of CrSi2N4" in Zeitschrift für anorganische und allgemeine Chemie (2023), https://doi.org/10.1002/zaac.202300130 . .