PSI - Issue 54

Available online at www.sciencedirect.com Structural Integrity Procedia 00 (2023) 000 – 000 Available online at www.sciencedirect.com ScienceDirect Structural Integrity Procedia 00 (2023) 000 – 000 Available online at www.sciencedirect.com ScienceDirect

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Procedia Structural Integrity 54 (2024) 453–459

© 2023 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0 ) Peer-review under responsibility of the scientific committee of the ICSI 2023 organizers © 2023 The Authors, Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of the scientific committee of the ICSI 2023 organizers Keywords: AlN/BN; Aluminium nitride; B3LYP; Boron nitride; In the last few decades, aluminum nitride (AlN) and boron nitride (BN) have become a point of interest to many researchers and scholars from different disciplines around the world. Due to its attractive properties, AlN has been successfully used in various applications, starting from advanced ceramics materials, additive for grain size control in micro-alloyed steels, through optoelectronics and microelectronics, and finally to semiconductors. On the other hand, BN has broad applications in various fields, such as 2D material, lubricant material, superhard and semiconductor material as well as many others. This study focuses on the mixed AlN/BN compounds, in particular, boron-rich AlN and aluminum-rich BN systems, thus having the entire range of AlN/BN compositions. The special focus was on structural properties investigated using the hybrid B3LYP method. Important structural properties were investigated to offer novel technological and industrial applications of mixed AlN/BN materials. © 2023 The Authors, Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of the scientific committee of the ICSI 2023 organizers Keywords: AlN/BN; Aluminium nitride; B3LYP; Boron nitride; International Conference on Structural Integrity 2023 (ICSI 2023) Structural properties of full-scope AlN/BN compounds investigated using ab initio calculations Jelena Zagorac a,b , Matej Fonovic c , Milos B. Djukic d , Svetlana Butulija a,b , Tatiana Prikhna e , Dejan Zagorac a,b * a Materials Science Laboratory, Institute of Nuclear Sciences „ Vinča”, University of Belgrade, Belgrade, Serbia, b Center for synthesis, processing, and characterization of materials for application in extreme conditions “CextremeLab”, Belgrade, Serbia c Faculty of Engineering, University of Rijeka — RiTeh, Rijeka, Croatia d University of Belgrade, Faculty of Mechanical Engineering, Belgrade, Serbia e Department no. 7 – Promising Technologies of Superhigh Pressures, Dispersed Materials and Sintering of Ceramics, V. Bakul Institute for Superhard Materials of the National Academy of Sciences of Ukraine (NASU), Kiev, Ukraine In the last few decades, aluminum nitride (AlN) and boron nitride (BN) have become a point of interest to many researchers and scholars from different disciplines around the world. Due to its attractive properties, AlN has been successfully used in various applications, starting from advanced ceramics materials, additive for grain size control in micro-alloyed steels, through optoelectronics and microelectronics, and finally to semiconductors. On the other hand, BN has broad applications in various fields, such as 2D material, lubricant material, superhard and semiconductor material as well as many others. This study focuses on the mixed AlN/BN compounds, in particular, boron-rich AlN and aluminum-rich BN systems, thus having the entire range of AlN/BN compositions. The special focus was on structural properties investigated using the hybrid B3LYP method. Important structural properties were investigated to offer novel technological and industrial applications of mixed AlN/BN materials. International Conference on Structural Integrity 2023 (ICSI 2023) Structural properties of full-scope AlN/BN compounds investigated using ab initio calculations Jelena Zagorac a,b , Matej Fonovic c , Milos B. Djukic d , Svetlana Butulija a,b , Tatiana Prikhna e , Dejan Zagorac a,b * a Materials Science Laboratory, Institute of Nuclear Sciences „ Vinča”, University of Belgrade, Belgrade, Serbia, b Center for synthesis, processing, and characterization of materials for application in extreme conditions “CextremeLab”, Belgrade, Serbia c Faculty of Engineering, University of Rijeka — RiTeh, Rijeka, Croatia d University of Belgrade, Faculty of Mechanical Engineering, Belgrade, Serbia e Department no. 7 – Promising Technologies of Superhigh Pressures, Dispersed Materials and Sintering of Ceramics, V. Bakul Institute for Superhard Materials of the National Academy of Sciences of Ukraine (NASU), Kiev, Ukraine Abstract Abstract

* Corresponding author. Tel.: +381-11-340-8545. E-mail address: dzagorac@vinca.rs * Corresponding author. Tel.: +381-11-340-8545. E-mail address: dzagorac@vinca.rs

2452-3216 © 2023 The Authors, Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of the scientific committee of the ICSI 2023 organizers 2452-3216 © 2023 The Authors, Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of the scientific committee of the ICSI 2023 organizers

2452-3216 © 2023 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of the scientific committee of the ICSI 2023 organizers 10.1016/j.prostr.2024.01.106