PSI - Issue 54

Jelena Zagorac et al. / Procedia Structural Integrity 54 (2024) 453–459 Author name / Structural Integrity Procedia 00 (2019) 000 – 000

457

5

(NaCl) in pure BN and AlN compounds, to various distortions and GeP type, the cubic symmetry is highest in the pristine AlN and BN chemical systems, while lowest in Al 0.375 B 0.625 N compound, unit cell parameters and volume changes are not following any trend and are fully dependent on structural changes in the respective system (Table 4). Table 4 . Summary of all computed AlN/BN compounds and modifications with their respective space groups, unit cell parameters, and volumes of the primitive cell for initial rock salt structure. Compound Initial structure: Rock salt (NaCl) Space group (no.) Modification Unit cell (Å) Volume (Å 3 ) BN Fm -3 m (225) NaCl a = 3.51 V=10.81 Al 0.125 B 0.875 N I 4 mm (107) GeP a = 4.91, c = 8.27 V=12.43 Al 0.25 B 0.75 N Imm 2 (44) GeP (s-dis) a = 5.05, b = 5.00, c = 8.60 V=13.58 Al 0.375 B 0.625 N Cm (8) post-rock salt-1 V=17.43

a = 9.28, b = 5.36, c = 6.72, β = 123.39 a = 5.61, c = 15.01 a = 5.47, c = 13.42 a = 2.74, b = 5.51, c = 8.28 a = 5.63, c = 8.14

Al 0.50 B 0.50 N Al 0.625 B 0.375 N Al 0.75 B 0.25 N Al 0.875 B 0.125 N

R 3 m (160) R 3 m (160) Amm 2 (38) I 4 mm (107) Fm -3 m (225)

V=17.03 V=14.51 V=15.63 V=16.12 V=16.50

post-rock salt-2 post-rock salt

GeP (s-dis)

GeP NaCl

AlN

a = 4.05

4. Conclusion

Aluminum nitride has been successfully used in various applications (advanced ceramics materials, additive for grain size control in micro-alloyed steels, optoelectronics, microelectronics, semiconductors) as well as boron nitride has broad applications (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 focus of the study was on structural properties investigated using DFT methods and the hybrid B3LYP functional. This study shows that there are certain similarities in structural properties between wurtzite and sphalerite on the one hand, and h-BN and rock-salt type modifications on the other hand as a function of AlN/BN composition, which might open new fields of technological and industrial applications of mixed AlN/BN materials. . Acknowledgments The authors are grateful to R. Dovesi, K. Doll, and Crystal Solutions for software support with CRYSTAL code. Furthermore, the authors acknowledge the support of the Center of Advanced Computing and Modelling at the University of Rijeka for providing computing resources This research was funded by the Ministry of Science, Technological Development and Innovation of the Republic of Serbia through Contract No. 451-03-47/2023 01/200017.