Maximum achievable N content in atom-by-atom growth of amorphous Si–B–C–N materials

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Maximum achievable N content in atom-by-atom growth of amorphous Si–B–C–N materials

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Maximum achievable N content in atom-by-atom growth of amorphous Si–B–C–N materials

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20506 - Coating and films

Projekt

<a href="/cs/project/GA19-14011S" target="_blank" >GA19-14011S: Design nových funkčních materiálů, a cest pro jejich reaktivní magnetronové naprašování, pomocí pokročilých počítačových simulací</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Materials

ISSN

1996-1944

e-ISSN

—

Svazek periodika

14

Číslo periodika v rámci svazku

19

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

12

Strana od-do

"5744-1"-"5744-12"

Kód UT WoS článku

000725538400001

EID výsledku v databázi Scopus

2-s2.0-85116100025