Prediction of new B6O structures and their properties using ab initio data mining approach
Аутори
Zagorac, JelenaZagorac, Dejan
Jordanov, Dragana
Rosić, Milena
Čebela, Maria
Luković, Jelena
Matović, Branko
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Boron suboxide B6O is the hardest known oxide with high thermal stability, high chemical inertness and high melting temperature which make it applicable for cutting, grinding, drilling and coatings. We used ab initio data mining approach to investigate B6O system and discover newpossible modifications, besides experimentally known R-3m structure (α-boron structure). All modifications were optimized by two different ab initio methods using the Crystal17 code. Also, mechanical and electronic properties of experimentally known R-3m structure and new predicted modifications with the B6O stoichiometry were explored by means of ab initio calculations. Corrections for long-range van der Waals dispersion interactions were taken into account. In this way we could predict the stability of new modifications and possibility to synthesize them using appropriate experimental technique. Obtained results gave us more insight in the B6O system and open a possibility for ex-panding its use in device app...lications.
Извор:
YUCOMAT 2018 : 20th Annual Conference YUCOMAT 2018 : programme and the book of abstracts; September 3-7, 2018; Herceg Novi, Montenegro, 2018, 107-Издавач:
- Belgrade : Materials Research Society of Serbia
Финансирање / пројекти:
- Синтеза, процесирање и карактеризација наноструктурних материјала за примену у области енергије, механичког инжењерства, заштите животне стредине и биомедицине (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45012)
Колекције
Институција/група
VinčaTY - CONF AU - Zagorac, Jelena AU - Zagorac, Dejan AU - Jordanov, Dragana AU - Rosić, Milena AU - Čebela, Maria AU - Luković, Jelena AU - Matović, Branko PY - 2018 UR - https://vinar.vin.bg.ac.rs/handle/123456789/11522 AB - Boron suboxide B6O is the hardest known oxide with high thermal stability, high chemical inertness and high melting temperature which make it applicable for cutting, grinding, drilling and coatings. We used ab initio data mining approach to investigate B6O system and discover newpossible modifications, besides experimentally known R-3m structure (α-boron structure). All modifications were optimized by two different ab initio methods using the Crystal17 code. Also, mechanical and electronic properties of experimentally known R-3m structure and new predicted modifications with the B6O stoichiometry were explored by means of ab initio calculations. Corrections for long-range van der Waals dispersion interactions were taken into account. In this way we could predict the stability of new modifications and possibility to synthesize them using appropriate experimental technique. Obtained results gave us more insight in the B6O system and open a possibility for ex-panding its use in device applications. PB - Belgrade : Materials Research Society of Serbia C3 - YUCOMAT 2018 : 20th Annual Conference YUCOMAT 2018 : programme and the book of abstracts; September 3-7, 2018; Herceg Novi, Montenegro T1 - Prediction of new B6O structures and their properties using ab initio data mining approach SP - 107 UR - https://hdl.handle.net/21.15107/rcub_vinar_11522 ER -
@conference{ author = "Zagorac, Jelena and Zagorac, Dejan and Jordanov, Dragana and Rosić, Milena and Čebela, Maria and Luković, Jelena and Matović, Branko", year = "2018", abstract = "Boron suboxide B6O is the hardest known oxide with high thermal stability, high chemical inertness and high melting temperature which make it applicable for cutting, grinding, drilling and coatings. We used ab initio data mining approach to investigate B6O system and discover newpossible modifications, besides experimentally known R-3m structure (α-boron structure). All modifications were optimized by two different ab initio methods using the Crystal17 code. Also, mechanical and electronic properties of experimentally known R-3m structure and new predicted modifications with the B6O stoichiometry were explored by means of ab initio calculations. Corrections for long-range van der Waals dispersion interactions were taken into account. In this way we could predict the stability of new modifications and possibility to synthesize them using appropriate experimental technique. Obtained results gave us more insight in the B6O system and open a possibility for ex-panding its use in device applications.", publisher = "Belgrade : Materials Research Society of Serbia", journal = "YUCOMAT 2018 : 20th Annual Conference YUCOMAT 2018 : programme and the book of abstracts; September 3-7, 2018; Herceg Novi, Montenegro", title = "Prediction of new B6O structures and their properties using ab initio data mining approach", pages = "107", url = "https://hdl.handle.net/21.15107/rcub_vinar_11522" }
Zagorac, J., Zagorac, D., Jordanov, D., Rosić, M., Čebela, M., Luković, J.,& Matović, B.. (2018). Prediction of new B6O structures and their properties using ab initio data mining approach. in YUCOMAT 2018 : 20th Annual Conference YUCOMAT 2018 : programme and the book of abstracts; September 3-7, 2018; Herceg Novi, Montenegro Belgrade : Materials Research Society of Serbia., 107. https://hdl.handle.net/21.15107/rcub_vinar_11522
Zagorac J, Zagorac D, Jordanov D, Rosić M, Čebela M, Luković J, Matović B. Prediction of new B6O structures and their properties using ab initio data mining approach. in YUCOMAT 2018 : 20th Annual Conference YUCOMAT 2018 : programme and the book of abstracts; September 3-7, 2018; Herceg Novi, Montenegro. 2018;:107. https://hdl.handle.net/21.15107/rcub_vinar_11522 .
Zagorac, Jelena, Zagorac, Dejan, Jordanov, Dragana, Rosić, Milena, Čebela, Maria, Luković, Jelena, Matović, Branko, "Prediction of new B6O structures and their properties using ab initio data mining approach" in YUCOMAT 2018 : 20th Annual Conference YUCOMAT 2018 : programme and the book of abstracts; September 3-7, 2018; Herceg Novi, Montenegro (2018):107, https://hdl.handle.net/21.15107/rcub_vinar_11522 .