Maximum N content in a-CNx by ab-initio simulations

Structures of amorphous CNx materials are predicted by extensive ab-initio molecular-dynamics simulations (more than 800 trajectories) in a wide range of compositions and densities. The main attention is paid to the formation of N2 molecules, with the aim to predict and explain the maximum N content...

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Bibliographic Details
Published in:Acta materialia 2019-08, Vol.174, p.189-194
Main Author: Houska, Jiri
Format: Article
Language:English
Subjects:
Amorphous materials
CNx
Molecular dynamics
Nitrides
Thin films
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Summary:Structures of amorphous CNx materials are predicted by extensive ab-initio molecular-dynamics simulations (more than 800 trajectories) in a wide range of compositions and densities. The main attention is paid to the formation of N2 molecules, with the aim to predict and explain the maximum N content in stable CNx networks. The results show that the maximum N content is of ≈42 at.%. From the kinetics point of view, higher N contents lead to steeply increasing rate of N2 formation during materials formation. From the thermodynamics point of view, higher N contents in a network may be temporarily stabilized by N2 molecules sitting in voids around the network, but a subsequent N2 diffusion into the atmosphere makes them unstable. The results are important for the design of CNx (and other nitride) materials and pathways for their preparation for various technological applications. [Display omitted]
ISSN:1359-6454
1873-2453
DOI:10.1016/j.actamat.2019.05.048