Title: Predicting structural properties of amorphous silicon carbonitride by atomistic simulation

Authors: Ningbo Liao; Miao Zhang; Rishi Raj; Sijia Zhou

Addresses: School of Mechanical and Electrical Engineering, Wenzhou University, Wenzhou 325035, China ' School of Mechanical and Electrical Engineering, Wenzhou University, Wenzhou 325035, China ' Department of Mechanical Engineering, University of Colorado at Boulder, Boulder CO 80309-0427, USA ' School of Mechanical and Electrical Engineering, Wenzhou University, Wenzhou 325035, China

Abstract: Silicon carbonitride (SiCN) has superior mechanical properties at high temperature, but its structural properties in molecular scale are not clear. In this study, atomistic simulations were applied to study the molecular structure of amorphous SiCN. The atomistic structures obtained by large-scale molecular dynamics simulations agree with current experimental results, and moreover, provide more details on molecular structure. The Si-C bonds generally keep stable proportion for all the three cases, which means the additional carbon tends to form free carbon network rather than Si-C bonds. Si-CN₃ is dominant inSi-C/N tetrahedron, and as expected the increase of C content in SiCN tends to form more Si-C₂N₂ and Si-C₃N tetrahedra.

Keywords: molecular dynamics; structural properties; nanotechnology; silicon carbonitride; amorphous SiCN; simulation.

DOI: 10.1504/IJMSI.2016.079642

International Journal of Materials and Structural Integrity, 2016 Vol.10 No.1/2/3, pp.63 - 69

Received: 25 May 2016
Accepted: 26 May 2016
Published online: 06 Oct 2016 *

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