First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films
- Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-1211 (United States)
- Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125 (United States)
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.
- OSTI ID:
- 22415753
- Journal Information:
- Journal of Chemical Physics, Vol. 142, Issue 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CERAMICS
CHEMICAL VAPOR DEPOSITION
COMPLEXES
COMPUTERIZED SIMULATION
EQUATIONS OF STATE
FILMS
GASES
MOLECULAR DYNAMICS METHOD
POLYMERS
PYROLYSIS
QUANTUM MECHANICS
SILICON CARBIDES
SPATIAL DISTRIBUTION
TEMPERATURE RANGE 0273-0400 K
VISIBLE RADIATION
X-RAY DIFFRACTION