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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F19%3A43955160" target="_blank" >RIV/49777513:23520/19:43955160 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.actamat.2019.05.048" target="_blank" >https://doi.org/10.1016/j.actamat.2019.05.048</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.actamat.2019.05.048" target="_blank" >10.1016/j.actamat.2019.05.048</a>

Result language
angličtina
Original language name
Maximum N content in a-CNx by ab-initio simulations
Original language description
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.
Czech name
—
Czech description
—

Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
20506 - Coating and films

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)