Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures

Zagorac, Jelena; Zagorac, Dejan; Jovanović, Dušica; Luković, Jelena; Matović, Branko

doi:10.1016/j.jpcs.2018.06.020

Cited by 19 publications

(13 citation statements)

References 70 publications

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“…(10) and (11), the values of the Vickers hardness H V of our material of interest have been calculated and found to be 18.21 and 18.94 GPa, respectively. Our obtained values regarding the Vickers hardness H V are slightly lower than the theoretical values 20.043 and 25.4 GPa, reported by Xu and Bu [24], and Bahadur and Mishra [39], respectively, and slightly higher than the value 16.9 GPa reported by Yang et al [16], they are in excellent agreement with the experimental result (18 GPa) of the wurtzite phase [40,41], and the theoretical value of 18.42 GPa reported recently by Zagorac et al [42]. The discrepancy between our value 18.21 GPa and the experimental one (18 GPa) of the wurtzite phase [40,41] is less than 1.17%, while the deviation between our value 18.21 GPa and the theoretical one 18.42 GPa [42] is only around 1.14%.…”

Section: Vickers Hardnesssupporting

confidence: 89%

Empirical prediction of thermal properties, microhardness and sound velocity of cubic zinc-blende AlN

Daoud¹

2019

Semicond. phys. quantum electr. optoelectron

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Based on some empirical formulas and some data reported in the literature, this contribution aims to study the correlation between several physical properties of cubic zincblende aluminium nitride (c-AlN) semiconducting material. So, we report an empirical prediction at room temperature of the Debye temperature, Debye frequency, melting temperature, thermal conductivity, Vickers hardness, and sound velocity of c-AlN. Our calculated results are compared with other data of the literature; they are in very good agreement with other data previously published. At room temperature, the Debye temperature was found at around 978.84 K, the thermal conductivity is 3.82 W⋅cm-1 ⋅K-1 , while the melting temperature is around 2967.4 K, respectively. The deviations of the Debye temperature and melting temperature between our obtained values and the theoretical ones of the literature are less than 0.92% and 1.1%, respectively. Our findings on the different quantities of the zinc-blende phase have been compared to those of the hexagonal wurtzite phase. In general, no significant differences in the different quantities values between zinc-blende and wurtzite phases of AlN compound have been observed.

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Section: Vickers Hardnesssupporting

confidence: 89%

Empirical prediction of thermal properties, microhardness and sound velocity of cubic zinc-blende AlN

Daoud¹

2019

Semicond. phys. quantum electr. optoelectron

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“…In this example study, data mining of over 140 000 structures in the ICSD has been performed, followed by ab initio optimizations (Zagorac et al, 2017b). Finally, 12 new structure candidates were proven to be the most promising ones, which later showed diverse electronic, elastic and mechanical properties (Zagorac et al, 2018).…”

Section: Prediction Of Novel Advanced Ceramic Materialsmentioning

confidence: 99%

Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features

Zagorac¹,

et al. 2019

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The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from experimental results. However, the purely experimental approach is no longer the only route to discover new compounds and structures. In the past few decades, numerous computational methods for simulating and predicting structures of inorganic solids have emerged, creating large numbers of theoretical crystal data. In order to take account of these new developments the scope of the ICSD was extended in 2017 to include theoretical structures which are published in peer-reviewed journals. Each theoretical structure has been carefully evaluated, and the resulting CIF has been extended and standardized. Furthermore, a first classification of theoretical data in the ICSD is presented, including additional categories used for comparison of experimental and theoretical information.

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“…9 The vefold coordinated structure is an intermediate predicted for some A N B 8ÀN between phases characterized by coordination numbers N c ¼ 4 and 6, along the paths of structural transitions exhibiting a general trend of increasing N c with increasing ionicity upon successive compression. 4,5,[10][11][12][13][14][15][16][17] This structure has the same symmetry (P6 3 /mmc) as h-BN and is referred to as the h-MgO structure (just as NaCl for the rocksalt structure, the compound not necessarily MgO) since it was rst predicted for MgO 4 or as the 5-5 structure for the mutual vefold coordination, 5,[16][17][18][19] or simply as HX standing for hexagonal. 11 As the present work focuses on bonding, we emphasize that the h-MgO structure is distinct from that of h-BN, consisting of threefold coordinated layers held together by a weak van der Waals (vdW) interlayer interaction.…”

Section: Introductionmentioning

confidence: 99%

Peculiar bond characters of fivefold coordinated octet compound crystals

Sun

Gao

2020

Chem. Sci.

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Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures

Cited by 19 publications

References 70 publications

Empirical prediction of thermal properties, microhardness and sound velocity of cubic zinc-blende AlN

Empirical prediction of thermal properties, microhardness and sound velocity of cubic zinc-blende AlN

Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features

Peculiar bond characters of fivefold coordinated octet compound crystals

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