First-principles study of the SiN<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mi>x</mml:mi></mml:msub></mml:math>/TiN(001) interface

Marten, Tobias; Alling, Björn; Isaev, É. I.; Lind, Hans; Tasnádi, Ferenc; Hultman, Lars; Abrikosov, Igor A.

doi:10.1103/physrevb.85.104106

Cited by 19 publications

(9 citation statements)

References 36 publications

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“…Analytical scanning transmission electron microscopy with energy dispersive spectroscopy and x-ray diffraction (XRD) were used for microstructure characterization and nanoindentation for mechanical property determination of asdeposited and annealed coatings. [6][7][8][9] At the same time, ab initio computer simulations in the framework of density functional theory (DFT) have become increasingly important for the interpretation of the experimental information, 11,12 predictions of materials properties, [13][14][15][16][17][18][19][20] and for the knowledge-based materials design. 4 The accuracy and reliability of theoretical calculations have substantially increased, to the extent that in the absence of corresponding experimental information, or in cases when it is limited, computed properties have become accepted by the research community almost at the same level of trust as measured data.…”

Section: Introductionmentioning

confidence: 99%

Temperature dependence of TiN elastic constants fromab initiomolecular dynamics simulations

et al. 2013

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Elastic properties of cubic TiN are studied theoretically in a wide temperature interval. First-principles simulations are based on ab initio molecular dynamics (AIMD). Computational efficiency of the method is greatly enhanced by a careful preparation of the initial state of the simulation cell that minimizes or completely removes a need for equilibration and therefore allows for parallel AIMD calculations. Elastic constants C 11 , C 12 , and C 44 are calculated. A strong dependence on the temperature is predicted, with C 11 decreasing by more than 29% at 1800 K as compared to its value obtained at T = 0 K. Furthermore, we analyze the effect of temperature on the elastic properties of polycrystalline TiN in terms of the bulk and shear moduli, the Young's modulus and Poisson ratio. We construct sound velocity anisotropy maps, investigate the temperature dependence of elastic anisotropy of TiN, and observe that the material becomes substantially more isotropic at high temperatures. Our results unambiguously demonstrate the importance of taking into account finite temperature effects in theoretical calculations of elastic properties of materials intended for high-temperature applications.

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Section: Introductionmentioning

confidence: 99%

Temperature dependence of TiN elastic constants fromab initiomolecular dynamics simulations

et al. 2013

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“…Taking Si vacancies into consideration is known to stabilize the interface in TiN/SiN system. 8,23 However, our calculations with 3:4 SiN stoichiometry also showed the behavior for the interface stability that was similar to the one obtained with 1:1 stoichiometry. Namely, it was found that the (001) interface relaxed easily into a stable configuration, see Fig.…”

confidence: 56%

“…7 Using the (1×1) supercell we found that the Si-atoms in the (001) interface are highly unstable in the ideal B1 position, similar to the TiN/SiN (001) case. 5,6,23 The Si-atom after full relaxation moved within the (x-y)-plane a distance of 14% of the cell size. The same amount of Si relaxation, though with a more complex but still regular pattern, was obtained by using (2×2) in-plane supercell.…”

confidence: 99%

Anomalous epitaxial stability of (001) interfaces in ZrN/SiNx multilayers

et al. 2014

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Isostructural stability of B1-NaCl type SiN on (001) and (111) oriented ZrN surfaces is studied theoretically and experimentally. The ZrN/SiNx/ZrN superlattices with modulation wavelength of 3.76 nm (dSiNx∼0.4 nm) were grown by dc-magnetron sputtering on MgO(001) and MgO(111). The results indicate that 0.4 nm thin SiNx layers utterly influence the preferred orientation of epitaxial growth: on MgO(001) cube-on-cube epitaxy of ZrN/SiNx superlattices were realized whereas multilayers on MgO(111) surface exhibited an unexpected 002 texture with a complex fourfold 90°-rotated in-plane preferred orientation. Density functional theory calculations confirm stability of a (001) interface with respect to a (111) which explains the anomaly.

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“…A cubic structure that would satisfy that is the zinc blende, B3, structure shown in Figure 2.1 b). However, the results from Paper 1 show that the measurements, when compared to simulations and calculations, indicate a B1 like structure for the SiNx challenging the more stable bonding geometry (B3) for bulk material [23].…”

Section: B) A)mentioning

confidence: 97%

Aberration-Corrected Analytical Electron Microscopy of Transition Metal Nitride and Silicon Nitride Multilayers

Fallqvist¹

2013

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Two multilayer thin films have been studied: TiN/SiNx and ZrN/SiNx. A double-corrected transmission electron microscope (TEM) was utilized for imaging and spectroscopy. Imaging was carried out in scanning mode (STEM) for all samples. Energy dispersive X-ray (EDX) spectrometry was used for chemical mapping of the ZrN/SiNx samples and electron energy loss spectrometry (EELS) for atomic coordination of the nitrogen in the TiN/SiNx samples.In the TiN/SiNx multilayer the structure of the epitaxially stabilized cubic SiNx was investigated. The high-resolution STEM images were compared with image simulations of SiNx in B1 (sodium chloride) and B3 (zinc blende) configurations and were found to be most similar to the B1 configuration. Core-loss EEL spectra were compared with calculated spectra and corroborated a resemblance with the B1 configuration.The ZrN/SiNx multilayers were initially believed to show a similarity to TiN/SiNx but further investigations with STEM showed that the SiNx is amorphous. For samples deposited at 800 °C a SiNx layer thickness ≤6 Å the SiNx forms precipitates at grain boundaries and surface defects of the ZrN resulting in a columnar distribution of the SiNx, which was further revealed by EDX. For such samples the ZrN grows by epitaxial lateral overgrowth. For samples deposited at 800 °C but with a SiNx layer thickness of 6 Å the SiNx starts to form more laterally extending layers and for thicknesses ≥8 Å the SiNx grows into continuous, amorphous layers causing the following ZrN layers to assume a polycrystalline microstructure. The transition from epitaxial ZrN with columnar, amorphous SiNx, to multilayers of polycrystalline ZrN and amorphous SiNx layers appears at an even smaller thickness of SiNx if the deposition temperature is lowered, which is explained by the lowered adatom mobility.

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First-principles study of the SiNx/TiN(001) interface

Cited by 19 publications

References 36 publications

Temperature dependence of TiN elastic constants fromab initiomolecular dynamics simulations

Temperature dependence of TiN elastic constants fromab initiomolecular dynamics simulations

Anomalous epitaxial stability of (001) interfaces in ZrN/SiNx multilayers

Aberration-Corrected Analytical Electron Microscopy of Transition Metal Nitride and Silicon Nitride Multilayers

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