Abstract
AbstractThe reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. This article provides an overview of the development, application, and future directions of the ReaxFF method.
Highlights
REVIEW ARTICLE OPENThe ReaxFF reactive force-field: development, applications and future directions
Atomistic-scale computational techniques provide a powerful means for exploring, developing and optimizing promising properties of novel materials
Mueller et al developed[82] and employed[33] a Ni/C/H parameter set to investigate the onset of carbon nanotube (CNT) formation via the in this article we focus almost exclusively on ReaxFF and dissociative adsorption of various hydrocarbons on Ni surfaces, its applications, the ReaxFF method is not unique in its aim: to where they found that surface defects likely play an essential role provide a simulation environment for describing the dynamics of initiating CNT growth
Summary
The ReaxFF reactive force-field: development, applications and future directions. The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, implicitly describing chemical bonding without expensive QM calculations. This article provides an overview of the development, application, and future directions of the ReaxFF method. Npj Computational Materials (2016) 2, 15011; doi:10.1038/npjcompumats.2015.11; published online 4 March 2016
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
