ReaxFFSiO reactive force field for silicon and silicon oxide systems

Adri C.T. Van Duin, Alejandro Strachan, Shannon Stewman, Qingsong Zhang, Xin Xu, William A. Goddard

Research output: Contribution to journalArticle

590 Scopus citations

Abstract

To predict the structures, properties, and chemistry of materials involving silicon and silicon oxides; interfaces between these materials; and hydrolysis of such systems, we have developed the ReaxFFSiO, reactive force field. The parameters for this force field were obtained from fitting to the results of quantum chemical (QC) calculations on the structures and energy barriers for a number of silicon oxide clusters and on the equations of state for condensed phases of Si and SiO2 from QC. We expect that ReaxFFSiO will allow accurate dynamical simulations of bond breaking processes in large silicon and silicon oxide systems. ReaxFFSiO is based closely on the potential functions of the ReaxFFCH reactive force field for hydrocarbons, so that it should also be useful for describing reactions of organics with Si and SiO2 systems.

Original languageEnglish (US)
Pages (from-to)3803-3811
Number of pages9
JournalJournal of Physical Chemistry A
Volume107
Issue number19
DOIs
StatePublished - May 15 2003

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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