Elastic properties and electronic structures of 4d- and 5d-transition metal mononitrides

Chen, W.; Jiang, Ji

doi:10.1016/j.jallcom.2010.03.176

Cited by 107 publications

(54 citation statements)

References 44 publications

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“…Moreover, owing to charge transfers from the metal atoms to the nitrogen atoms, an increased ionicity of the chemical bonding is observed in nitrides. These tendencies are confirmed in a recent paper [4]. The calculations of the electronic structure of 4d transition metal mononitrides of NaCl or ZnS-structure types have shown that all mononitrides are metallic.…”

Section: Introductionsupporting

confidence: 65%

Molybdenum Nitride Films: Crystal Structures, Synthesis, Mechanical, Electrical and Some Other Properties

et al. 2015

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Among transition metal nitrides, molybdenum nitrides have been much less studied even though their mechanical properties as well as their electrical and catalytic properties make them very attractive for many applications. The δ-MoN phase of hexagonal structure is a potential candidate for an ultra-incompressible and hard material and can be compared with c-BN and diamond. The predicted superconducting temperature of the metastable MoN phase of NaCl-B1-type cubic structure is the highest of all refractory carbides and nitrides. The composition of molybdenum nitride films as well as the structures and properties depend on the parameters of the process used to deposit the films. They are also strongly correlated to the electronic structure and chemical bonding. An unusual mixture of metallic, covalent and ionic bonding is found in the stoichiometric compounds.

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Section: Introductionsupporting

confidence: 65%

Molybdenum Nitride Films: Crystal Structures, Synthesis, Mechanical, Electrical and Some Other Properties

et al. 2015

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“…Theoretical calculations for the ZrN and HfN material systems show that rock salt is the energetically more stable and thus preferred phase assuming exact stoichiometry [25]. These theoretical calculations are reflected in our findings since zinc blende grains appear only sparsely within the superlattice.…”

Section: Phase Analysissupporting

confidence: 71%

Microstructural evolution and thermal stability of HfN/ScN, ZrN/ScN, and Hf0.5Zr0.5N/ScN metal/semiconductor superlattices

et al. 2016

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Nitride-based metal/semiconductor superlattices for possible applications as thermoelectric, plasmonic, and hard coating materials have been grown by magnetron sputtering. Since long-time thermal stability of the superlattices is crucial for these applications, the atomic scale microstructure and its evolution under annealing to working temperatures were investigated with high-resolution transmission electron microscopy methods. We report on epitaxial growth of three cubic superlattice systems (HfN/ScN, ZrN/ScN, and Hf 0.5 Zr 0.5 N/ScN) that show long-time thermal stability (annealing up to 120 h at 950°C) as monitored by scanning transmission electron microscopy-based energy-dispersive X-ray spectroscopy. No interdiffusion between the metal and semiconductor layers could be observed for any of the present systems under long-time annealing, which is in contrast to earlier attempts on similar superlattice structures based on TiN as the metallic compound. Atomically resolved highresolution transmission electron microscopy imaging revealed that even though the superlattice curves towards the substrate at regular interval column boundaries originating from threading dislocations close to the substrate interface, the cubic lattice continues coherently across the boundaries. It is found that the boundaries themselves are alloyed along the entire growth direction, while in their vicinity nanometer-size inclusions of metallic phases are observed that could be identified as the zinc blende phase of same stoichiometry as the parent rock salt transition metal nitride phase. Our results demonstrate the longtime thermal stability of metal/semiconductor superlattices based on Zr and Hf nitrides.

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“…Our results fit the observations that MoN is mechanically unstable in the vacancy-free structures based on zincblende-ZnS, NaCl, or CsCl. 18,39,40 This low-energy cubic crystal structure for 1:1 stoichiometry, i.e., the NbO-type, is still by about 0.05 eV/at less favorable than the vacancy-free NiAs-based Based on our results that the ordering of N-vacancies within the cubic c-MoN x -based structure is energetically preferred for x between 0.6 and 0.7 (hence, E f is more negative for c 0 -MoN x than for c-MoN x , Fig. 1), we studied additional structures based on the M 3 X 2 -type (i.e., MoN 0.67 ) as given in Ref.…”

Section: A Computational Resultsmentioning

confidence: 99%

The impact of nitrogen content and vacancies on structure and mechanical properties of Mo–N thin films

Klimashin

Koutná

Euchner

et al. 2016

Journal of Applied Physics

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Based on a combined computational and experimental study, we show that besides the thermodynamically stable β-MoN0.5 and δ2-MoN phases, also metastable γ-MoNx and its ordered relative γ′-MoNx can be synthesized by physical vapor deposition. The formation of the NaCl-based γ-MoNx phase is favored for nitrogen concentrations between 23 and 34 at.% (i.e., x = 0.30–0.53). Higher nitrogen contents (close to the 3:2 stoichiometry, hence, MoN0.67) favor the ordering of the vacancies at the nitrogen sublattice (hence, γ′-MoNx). The highest hardness of ∼33 GPa is obtained for single-phase cubic-structured γ-MoN0.53 coatings, whereas the ordered γ′-MoN0.67 coatings are slightly softer with a hardness of ∼28 GPa.

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Elastic properties and electronic structures of 4d- and 5d-transition metal mononitrides

Cited by 107 publications

References 44 publications

Molybdenum Nitride Films: Crystal Structures, Synthesis, Mechanical, Electrical and Some Other Properties

Molybdenum Nitride Films: Crystal Structures, Synthesis, Mechanical, Electrical and Some Other Properties

Microstructural evolution and thermal stability of HfN/ScN, ZrN/ScN, and Hf0.5Zr0.5N/ScN metal/semiconductor superlattices

The impact of nitrogen content and vacancies on structure and mechanical properties of Mo–N thin films

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