PSI - Issue 54

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

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levels of distortions in space group Pm (6). On the other hand, we can follow the general trend of an increase in cell parameters and volumes of the primitive cell with an increase of aluminum in BN (Table 2).

Table 2. 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 wurtzite structure. Compound Initial structure: Wurtzite (ZnO) Space group (no.) Modification Unit cell (Å) Volume (Å 3 ) BN P 6 3 mc (186) Wurtzite a = 2.56, c = 4.23 V=12.04 Al 0.125 B 0.875 N P 3 m 1 (156) Wurtzite (s-dis) a = 5.29, c = 4.33 V=13.10 Al 0.25 B 0.75 N Pm (6) Wurtzite (h-dis) V=14.21

a = 4.75, b = 2.70, c = 4.43, β = 90.32 a = 5.59, c = 4.54 a = 2.87, c = 4.66 a = 5.88, c = 4.72 a = 5.20, b = 3.00, c = 4.79, β = 90.34 a = 6.11, c = 4.87 a = 3.10, c = 4.97

Al 0.375 B 0.625 N 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

P 3 m 1 (156) P 3 m 1 (156) P 3 m 1 (156)

V=15.38 V=17.61 V=17.65 V=18.65 V=19.71 V=20.89

Wurtzite (s-dis) Wurtzite (s-dis) Wurtzite (s-dis) Wurtzite (h-dis) Wurtzite (s-dis)

Pm (6)

P 3 m 1 (156) P 6 3 mc (186)

AlN

Wurtzite

The results of all computed AlN/BN compounds and modifications with their respective space groups, unit cell parameters, and volumes of the primitive cell for initial sphalerite structure are shown in Table 3. Similarly, as in the case of wurtzite, it has been found that the initial structure remains a prototypical type for the whole AlN/BN compositional range, while there are smaller levels of distortions in space group Amm 2 (38). Although the structural features of the cubic ZnS are different from the hexagonal ZnO, we note the same general trend of increase in cell parameters and volumes of the primitive cell with an increase of aluminum in BN (except in the case where supercell makes double of the unit cell, and, thus, we have made comparison in volumes of the primitive cell, Table 2). Table 3. 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 sphalerite structure. Compound Initial structure: Sphalerite (ZnS) Space group (no.) Modification Unit cell (Å 3 ) Volume (Å 3 ) BN F -43 m (216) Sphalerite a = 3.63 V=12.00 Al 0.125 B 0.875 N F -43 m (216) Sphalerite a = 7.49 V=13.13 Al 0.25 B 0.75 N Amm 2 (38) Sphalerite (h-dis) a = 2.70, c = 5.44, c = 7.76 V=14.28 Al 0.375 B 0.625 N R 3 m (160) Sphalerite (s-dis) a = 5.58, c = 13.76 V=15.44 Al 0.50 B 0.50 N R 3 m (160) Sphalerite (s-dis) a = 2.86, c = 14.01 V=16.59 Al 0.625 B 0.375 N R 3 m (160) Sphalerite (s-dis) a = 5.86, c = 14.28 V=17.67 Al 0.75 B 0.25 N Amm 2 (38) Sphalerite (h-dis) a = 2.99, b = 5.94, c = 8.44 V=18.73 Al 0.875 B 0.125 N F -43 m (216) Sphalerite a = 8.59 V=19.84 AlN F -43 m (216) Sphalerite a = 4.38 V=20.97 A 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 is shown in Table 4. Although there is a big difference between the hexagonal h-BN and cubic rock salt structure, their structural properties as a function of AlN/BN composition appear to show many similarities. We note the following: the structure changes from rock salt