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First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films

Naserifar, Saber and Goddard, William A., III and Tsotsis, Theodore T. and Sahimi, Muhammad (2015) First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films. Journal of Chemical Physics, 142 (17). Art. No. 174703. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20150602-084307299

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Abstract

Progress has recently been made in developing reactive force fields to describe chemical reactions in systems too large for quantum mechanical (QM) methods. In particular, ReaxFF, a force field with parameters that are obtained solely from fitting QM reaction data, has been used to predict structures and properties of many materials. Important applications require, however, determination of the final structures produced by such complex processes as chemical vapor deposition, atomic layer deposition, and formation of ceramic films by pyrolysis of polymers. This requires the force field to properly describe the formation of other products of the process, in addition to yielding the final structure of the material. We describe a strategy for accomplishing this and present an example of its use for forming amorphous SiC films that have a wide variety of applications. Extensive reactive molecular dynamics (MD) simulations have been carried out to simulate the pyrolysis of hydridopolycarbosilane. The reaction products all agree with the experimental data. After removing the reaction products, the system is cooled down to room temperature at which it produces amorphous SiC film, for which the computed radial distribution function, x-ray diffraction pattern, and the equation of state describing the three main SiC polytypes agree with the data and with the QM calculations. Extensive MD simulations have also been carried out to compute other structural properties, as well the effective diffusivities of light gases in the amorphous SiC film.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.4919797 DOIArticle
http://scitation.aip.org/content/aip/journal/jcp/142/17/10.1063/1.4919797PublisherArticle
ORCID:
AuthorORCID
Naserifar, Saber0000-0002-1069-9789
Goddard, William A., III0000-0003-0097-5716
Sahimi, Muhammad0000-0002-8009-542X
Additional Information:© 2015 AIP Publishing LLC. Received 19 February 2015; accepted 23 April 2015; published online 6 May 2015. Work at USC was supported by the DOE and NSF. We thank Lianchi Liu for helpful discussions.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)UNSPECIFIED
NSFUNSPECIFIED
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG1116
Issue or Number:17
Record Number:CaltechAUTHORS:20150602-084307299
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20150602-084307299
Official Citation:First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films Naserifar, Saber and Goddard, William A. and Tsotsis, Theodore T. and Sahimi, Muhammad, The Journal of Chemical Physics, 142, 174703 (2015), DOI:http://dx.doi.org/10.1063/1.4919797
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:57930
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:02 Jun 2015 16:56
Last Modified:03 Oct 2019 08:30

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