TY  - JOUR
AU  - Zagorac, D.
AU  - Zagorac, J.
AU  - Đukić, Miloš
AU  - Jordanov, D.
AU  - Matović, Branko
PY  - 2019
UR  - https://machinery.mas.bg.ac.rs/handle/123456789/3020
AB  - Aluminum nitride (AlN) is a very important industrial and technological material due to its properties, e.g. high melting point, thermal conductivity, electrical resistivity, mechanical strength, and corrosion resistance. This work represents detailed study of mechanical and elastic properties of AlN structures under compression. Theoretical modeling has been performed using quantum mechanical calculations and computed values were compared with the experimental results when available. Structural properties, volume change and strain (dilatation) under high pressure has been investigated for various AlN phases. Elastic constants Cij for wurtzite, sphalerite and rock salt structure were calculated under pressure. Important mechanical properties were investigated; bulk modulus B, shear modulus K, Young's modulus E, Vickers hardness H-nu, anisotropy, stiffness, Poisson's ratio, brittleness/ductility, in order to investigate influence of pressure on wurtzite, sphalerite and rock salt based AlN materials. Detailed analysis of anisotropic mechanical properties under compression has been performed, as well as relationship between B, K, E and H-nu, in order to offer novel technological and industrial applications of AlN.
PB  - Elsevier, Amsterdam
T2  - Theoretical and Applied Fracture Mechanics
T1  - Theoretical study of AlN mechanical behaviour under high pressure regime
VL  - 103
DO  - 10.1016/j.tafmec.2019.102289
ER  - 

@article{
author = "Zagorac, D. and Zagorac, J. and Đukić, Miloš and Jordanov, D. and Matović, Branko",
year = "2019",
abstract = "Aluminum nitride (AlN) is a very important industrial and technological material due to its properties, e.g. high melting point, thermal conductivity, electrical resistivity, mechanical strength, and corrosion resistance. This work represents detailed study of mechanical and elastic properties of AlN structures under compression. Theoretical modeling has been performed using quantum mechanical calculations and computed values were compared with the experimental results when available. Structural properties, volume change and strain (dilatation) under high pressure has been investigated for various AlN phases. Elastic constants Cij for wurtzite, sphalerite and rock salt structure were calculated under pressure. Important mechanical properties were investigated; bulk modulus B, shear modulus K, Young's modulus E, Vickers hardness H-nu, anisotropy, stiffness, Poisson's ratio, brittleness/ductility, in order to investigate influence of pressure on wurtzite, sphalerite and rock salt based AlN materials. Detailed analysis of anisotropic mechanical properties under compression has been performed, as well as relationship between B, K, E and H-nu, in order to offer novel technological and industrial applications of AlN.",
publisher = "Elsevier, Amsterdam",
journal = "Theoretical and Applied Fracture Mechanics",
title = "Theoretical study of AlN mechanical behaviour under high pressure regime",
volume = "103",
doi = "10.1016/j.tafmec.2019.102289"
}

Zagorac, D., Zagorac, J., Đukić, M., Jordanov, D.,& Matović, B.. (2019). Theoretical study of AlN mechanical behaviour under high pressure regime. in Theoretical and Applied Fracture Mechanics
Elsevier, Amsterdam., 103.
https://doi.org/10.1016/j.tafmec.2019.102289

Zagorac D, Zagorac J, Đukić M, Jordanov D, Matović B. Theoretical study of AlN mechanical behaviour under high pressure regime. in Theoretical and Applied Fracture Mechanics. 2019;103.
doi:10.1016/j.tafmec.2019.102289 .

Zagorac, D., Zagorac, J., Đukić, Miloš, Jordanov, D., Matović, Branko, "Theoretical study of AlN mechanical behaviour under high pressure regime" in Theoretical and Applied Fracture Mechanics, 103 (2019),
https://doi.org/10.1016/j.tafmec.2019.102289 . .

TY  - 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 . .