Maximum achievable N content in atom-by-atom growth of amorphous Si–B–C–N materials
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F21%3A43962610" target="_blank" >RIV/49777513:23520/21:43962610 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.3390/ma14195744" target="_blank" >https://doi.org/10.3390/ma14195744</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/ma14195744" target="_blank" >10.3390/ma14195744</a>
Alternative languages
Result language
angličtina
Original language name
Maximum achievable N content in atom-by-atom growth of amorphous Si–B–C–N materials
Original language description
Amorphous Si–B–C–N alloys can combine exceptional oxidation resistance up to 1500 °C with high-temperature stability of superior functional properties. Because some of these characteristics require as high N content as possible, the maximum achievable N content in amorphous Si–B–C–N is examined by combining extensive ab initio molecular dynamics simulations with experimental data. The N content is limited by the formation of unbonded N2 molecules, which depends on the composition and on the density. The maximum content of N bonded in amorphous Si–B–C–N networks of lowest-energy densities is in the range from 34% to 57% (materials which can be grown without unbonded N2) or at most from 42% to 57% (at a cost of affecting materials characteristics by unbonded N2). The results are important for understanding the experimentally reported N contents, design of stable amorphous nitrides with optimized properties and pathways for their preparation, and identification of what is or is not possible to achieve in this field.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20506 - Coating and films
Result continuities
Project
<a href="/en/project/GA19-14011S" target="_blank" >GA19-14011S: Design of novel functional materials, and pathways for their reactive magnetron sputtering, using advanced computer simulations</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Materials
ISSN
1996-1944
e-ISSN
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Volume of the periodical
14
Issue of the periodical within the volume
19
Country of publishing house
CH - SWITZERLAND
Number of pages
12
Pages from-to
"5744-1"-"5744-12"
UT code for WoS article
000725538400001
EID of the result in the Scopus database
2-s2.0-85116100025