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  4. № 19 2017
  5. P. 47

Atomic structure of amorphous SiCN

V.Shevchenko,
 
V.Ivaschenko,
 
R.V.Shevchenko
 

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Omeliana Pritsaka str.,3, Kyiv, 03142, Ukraine
Mathematical Models and Computing Experiment in Material Science - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2017, #19
http://www.materials.kiev.ua/article/2732

Abstract

The amorphous Si43C43N42 was obtained with the aid of the first-principle molecular dynamics. Using the pair correlation function and function distribution of angles between bonds, the obtained atomic structure is investigated. It was found that in the nearest environment of Si and N atoms there are no atoms of the same name. In the nearest environment of the atoms C all atoms are represented.The angles between the bonds between atoms are close to 120°.


MOLECULAR DYNAMICS, SILICON CARBON NITRIDE

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