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Molecular Dynamics Simulation of Silicon Dioxide Etching by Hydrogen Fluoride Using the Reactive Force Field
[Image: see text] In this study, we develop a reactive force field (ReaxFF) for a Si/O/H/F system to perform etching simulations of SiO(2) with an HF etchant. Quantum mechanical (QM) training sets from density functional theory calculations, which contain structures of reactant/product and energies...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8223409/ https://www.ncbi.nlm.nih.gov/pubmed/34179646 http://dx.doi.org/10.1021/acsomega.1c01824 |