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Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

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First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with

Saber Naserifar¹, William A Goddard², Theodore T Tsotsis¹

¹Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-1211, USA.

The Journal of Chemical Physics

|May 10, 2015

Summary

This summary is machine-generated.

Researchers developed a new strategy using ReaxFF reactive force fields and molecular dynamics simulations to accurately model the formation of amorphous silicon carbide (SiC) films from polymer pyrolysis. This method predicts both reaction products and final film structure, aligning with experimental and quantum mechanical data.

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Area of Science:

Materials Science
Computational Chemistry
Chemical Engineering

Background:

Reactive force fields like ReaxFF enable simulations of large chemical systems beyond quantum mechanical (QM) methods.
Accurate prediction of reaction products and final material structures is crucial for processes like chemical vapor deposition and polymer pyrolysis.
Existing methods struggle to fully capture the complex product formation during material synthesis.

Purpose of the Study:

To develop and validate a strategy for using reactive force fields to simulate complex material formation processes.
To accurately predict the formation of amorphous silicon carbide (SiC) films via polymer pyrolysis.
To assess the structural properties and gas diffusion characteristics of the synthesized amorphous SiC films.

Main Methods:

Employed ReaxFF reactive force fields and extensive reactive molecular dynamics (MD) simulations.
Simulated the pyrolysis of hydridopolycarbosilane to form amorphous SiC films.
Validated simulation results against experimental data and QM calculations for reaction products and film properties.

Main Results:

The simulated reaction products from hydridopolycarbosilane pyrolysis matched experimental observations.
The computed properties of the resulting amorphous SiC film, including radial distribution function, X-ray diffraction patterns, and equation of state, agreed with experimental and QM data.
MD simulations provided insights into other structural properties and effective diffusivities of light gases in the amorphous SiC film.

Conclusions:

The developed strategy effectively models the formation of amorphous SiC films through polymer pyrolysis.
ReaxFF-based MD simulations are a powerful tool for predicting both reaction pathways and material properties in complex synthesis processes.
The findings support the use of this computational approach for designing and understanding advanced material fabrication.