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Meeting 2020 TMS Annual Meeting & Exhibition
Symposium Algorithm Development in Materials Science and Engineering
Presentation Title The ReaxFF Force Field- application Overview and New Directions in Accelerated Dynamics, Ferroelectric Materials and Treatment of Explicit Electrons
Author(s) Adrianus C. Van Duin, Yun Kyung Shin
On-Site Speaker (Planned) Yun Kyung Shin
Abstract Scope The ReaxFF method provides a highly transferable simulation method for atomistic scale simulations on chemical reactions. It combines concepts of bond-order based potentials with a polarizable charge distribution. Since its development for hydrocarbons in 2001, we have found that this concept is transferable to elements all across the periodic table, including all first row elements including biomolecules, metals, ceramics and ionic materials. For all these molecules and materials we have demonstrated that ReaxFF can accurately reproduce quantum mechanics-based structures, reaction energies and reaction barriers, enabling the method to predict reaction kinetics in complicated, multi-material environments at a modest computational expense. This presentation will describe the current concepts of the ReaxFF method, including parallel implementations and recently developed hybrid Monte Carlo and metadynamics concepts that significantly increases accessible time-scales. Also, we will present new development areas, including applications to ferroelectric materials, 2D-chalcogenides and extensions of ReaxFF with explicit electron terms (e-ReaxFF).
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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