Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions
2018
Аутори
Zagorac, D.Zagorac, J.
Đukić, Miloš
Jordanov, D.
Rosić, M.
Čebela, Maria
Luković, J.
Maksimović, Vesna
Matović, Branko
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
One of the recent trends in materials science and technology is the research of the behavior of the materials under the extreme conditions both on the theoretical and experimental basis. There are limitations of the experimental methods, however, theoretical approach can be used as a supplement to the experimental results. As a consequence, in the last two decades a vast number of structure prediction calculations have been performed on chemical systems, focusing on the high-pressure and high temperature phases. In this work, we would like to present several computational studies and their connection to the actual synthesis routes: lead sulfide (PbS), barium sulfide (BaS), and aluminum nitride (AlN). The investigated compounds were calculated on ab initio level using the most advanced tools in quantum chemistry and computational material science including Hartree-Fock Theory, Density Functional Theory (DFT) and Hybrid (B3LYP) Approximation. Their structural, mechanical, elastic and vib...rational properties have been investigated and in addition, we show structure candidates as the function of size, pressure and temperature and not previously observed in any of the investigated materials thus creating new possibilities for synthesis of advanced materials with improved physical, chemical, and/or mechanical properties.
Кључне речи:
properties / extreme conditions / advanced materials / ab initioИзвор:
Procedia Structural Integrity - ECF22 - Loading and environmental effects on structural integrity, 2018, 13, 2005-2010Издавач:
- Elsevier Science Bv, Amsterdam
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)
DOI: 10.1016/j.prostr.2018.12.216
ISSN: 2452-3216
WoS: 000459860900327
Scopus: 2-s2.0-85064663765
Колекције
Институција/група
Mašinski fakultetTY - CONF AU - Zagorac, D. AU - Zagorac, J. AU - Đukić, Miloš AU - Jordanov, D. AU - Rosić, M. AU - Čebela, Maria AU - Luković, J. AU - Maksimović, Vesna AU - Matović, Branko PY - 2018 UR - https://machinery.mas.bg.ac.rs/handle/123456789/2864 AB - One of the recent trends in materials science and technology is the research of the behavior of the materials under the extreme conditions both on the theoretical and experimental basis. There are limitations of the experimental methods, however, theoretical approach can be used as a supplement to the experimental results. As a consequence, in the last two decades a vast number of structure prediction calculations have been performed on chemical systems, focusing on the high-pressure and high temperature phases. In this work, we would like to present several computational studies and their connection to the actual synthesis routes: lead sulfide (PbS), barium sulfide (BaS), and aluminum nitride (AlN). The investigated compounds were calculated on ab initio level using the most advanced tools in quantum chemistry and computational material science including Hartree-Fock Theory, Density Functional Theory (DFT) and Hybrid (B3LYP) Approximation. Their structural, mechanical, elastic and vibrational properties have been investigated and in addition, we show structure candidates as the function of size, pressure and temperature and not previously observed in any of the investigated materials thus creating new possibilities for synthesis of advanced materials with improved physical, chemical, and/or mechanical properties. PB - Elsevier Science Bv, Amsterdam C3 - Procedia Structural Integrity - ECF22 - Loading and environmental effects on structural integrity T1 - Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions EP - 2010 SP - 2005 VL - 13 DO - 10.1016/j.prostr.2018.12.216 ER -
@conference{ author = "Zagorac, D. and Zagorac, J. and Đukić, Miloš and Jordanov, D. and Rosić, M. and Čebela, Maria and Luković, J. and Maksimović, Vesna and Matović, Branko", year = "2018", abstract = "One of the recent trends in materials science and technology is the research of the behavior of the materials under the extreme conditions both on the theoretical and experimental basis. There are limitations of the experimental methods, however, theoretical approach can be used as a supplement to the experimental results. As a consequence, in the last two decades a vast number of structure prediction calculations have been performed on chemical systems, focusing on the high-pressure and high temperature phases. In this work, we would like to present several computational studies and their connection to the actual synthesis routes: lead sulfide (PbS), barium sulfide (BaS), and aluminum nitride (AlN). The investigated compounds were calculated on ab initio level using the most advanced tools in quantum chemistry and computational material science including Hartree-Fock Theory, Density Functional Theory (DFT) and Hybrid (B3LYP) Approximation. Their structural, mechanical, elastic and vibrational properties have been investigated and in addition, we show structure candidates as the function of size, pressure and temperature and not previously observed in any of the investigated materials thus creating new possibilities for synthesis of advanced materials with improved physical, chemical, and/or mechanical properties.", publisher = "Elsevier Science Bv, Amsterdam", journal = "Procedia Structural Integrity - ECF22 - Loading and environmental effects on structural integrity", title = "Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions", pages = "2010-2005", volume = "13", doi = "10.1016/j.prostr.2018.12.216" }
Zagorac, D., Zagorac, J., Đukić, M., Jordanov, D., Rosić, M., Čebela, M., Luković, J., Maksimović, V.,& Matović, B.. (2018). Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions. in Procedia Structural Integrity - ECF22 - Loading and environmental effects on structural integrity Elsevier Science Bv, Amsterdam., 13, 2005-2010. https://doi.org/10.1016/j.prostr.2018.12.216
Zagorac D, Zagorac J, Đukić M, Jordanov D, Rosić M, Čebela M, Luković J, Maksimović V, Matović B. Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions. in Procedia Structural Integrity - ECF22 - Loading and environmental effects on structural integrity. 2018;13:2005-2010. doi:10.1016/j.prostr.2018.12.216 .
Zagorac, D., Zagorac, J., Đukić, Miloš, Jordanov, D., Rosić, M., Čebela, Maria, Luković, J., Maksimović, Vesna, Matović, Branko, "Theoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditions" in Procedia Structural Integrity - ECF22 - Loading and environmental effects on structural integrity, 13 (2018):2005-2010, https://doi.org/10.1016/j.prostr.2018.12.216 . .