Structure prediction of aluminum nitride combining data mining and quantum mechanics

Zagorac, Jelena; Zagorac, Dejan; Rosić, Milena; Schön, J. Christian; Matović, Branko

doi:10.1039/c7ce01039g

Cited by 35 publications

(43 citation statements)

References 56 publications

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“…Aluminium nitride is an interesting semiconductor ceramic material with various technological and industrial applications. 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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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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“…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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“…We used the well-known KDD (knowledge discovery in databases) process, which involves selection, preprocessing, transformation, and interpretation/evaluation (or postprocessing), and has been successfully used in previous studies [46][47][48]. Finally, the Primitive Cell approach for Atom Exchange (PCAE) method was employed for generating alternative structure candidates in the Cr 2 SiN 4 compound.…”

Section: Methodsmentioning

confidence: 99%

Crystal Structure Prediction of the Novel Cr2SiN4 Compound via Global Optimization, Data Mining, and the PCAE Method

et al. 2021

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A number of studies have indicated that the implementation of Si in CrN can significantly improve its performance as a protective coating. As has been shown, the Cr-Si-N coating is comprised of two phases, where nanocrystalline CrN is embedded in a Si3N4 amorphous matrix. However, these earlier experimental studies reported only Cr-Si-N in thin films. Here, we present the first investigation of possible bulk Cr-Si-N phases of composition Cr2SiN4. To identify the possible modifications, we performed global explorations of the energy landscape combined with data mining and the Primitive Cell approach for Atom Exchange (PCAE) method. After ab initio structural refinement, several promising low energy structure candidates were confirmed on both the GGA-PBE and the LDA-PZ levels of calculation. Global optimization yielded six energetically favorable structures and five modifications possible to be observed in extreme conditions. Data mining based searches produced nine candidates selected as the most relevant ones, with one of them representing the global minimum in the Cr2SiN4. Additionally, employing the Primitive Cell approach for Atom Exchange (PCAE) method, we found three more promising candidates in this system, two of which are monoclinic structures, which is in good agreement with results from the closely related Si3N4 system, where some novel monoclinic phases have been predicted in the past.

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Structure prediction of aluminum nitride combining data mining and quantum mechanics

Abstract: This study covers the experimentally observed modifications of AlN, investigates their relations and searches for new possible modifications combining data mining and ab initio methods.

Cited by 35 publications

References 56 publications

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

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

Peculiar bond characters of fivefold coordinated octet compound crystals

Crystal Structure Prediction of the Novel Cr2SiN4 Compound via Global Optimization, Data Mining, and the PCAE Method

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