A reactive force field for large scale simulations of metal halide perovskites

Mike Pols^a^,^b^,^c, José Manuel Vicent-Luna^a^,^c, Ivo Filot^b^,^c, Adri van Duin^d, Shuxia Tao^a^,^c

^aEindhoven University of Technology, Department of Applied Physics, 5600MB, Eindhoven, Netherlands

^bLaboratory of Inorganic Materials Chemistry, Schuit Institute of Catalysis, Eindhoven University of Technology, P.O. Box 513, Eindhoven, Netherlands

^cEindhoven University of Technology, Department of Applied Physics, 5600MB, Eindhoven, Netherlands

^dDepartment of Mechanical Engineering, Pennsylvania State University, PENN ST UNIV, PA 16802, EE. UU., PENN Saint UNIV, United States

Online Conference
Proceedings of Internet Conference on Theory and Computation of Halide Perovskites (ComPer)

Online, Spain, 2020 September 8th - 9th

Organizers: Giacomo Giorgi and Linn Leppert

Poster, Mike Pols, 026
Publication date: 4th September 2020

ePoster:

Metal halide perovskites have been the focus of many computational studies over the past few years. The bulk of these investigations were done using methods based on quantum mechanics (QM). However, the computational cost of QM methods is high, severely limiting the length and time scales of the systems that can be investigated. Molecular dynamics (MD) simulations have been successfully applied to simulate larger material systems and at longer time scales by making use of classical force fields (CFF). Nonetheless, the predefined connectivity in CFF makes them unsuited for the simulation of chemical reactions. A reactive force field (ReaxFF) is an extension to CFF by including a dynamic bond order that is calculated from the interatomic distances and allows for the simulation of bond breaking and formation. [1] In this presentation, I will outline our progress in the creation of the first ReaxFF for halide perovskites, CsPbI₃.

References:

[1] Senftle, T.P.; Hong, S.; Islam, M.M.; Kylasa, S.B.; Zheng, Y.; Shin, Y.K.; Junkermeier, C.; Engel-Herbert, R.; Janik, M.J.; Aktulga, H.M.; Verstraelen, T.; Grama, A.; van Duin, A.C.T. The ReaxFF reactive force-field: development, applications and future directions. Npj. Comput. Mater. 2016, 2, 15011.

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