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Modeling TiO2-x Memristors Using Molecular Dynamics Simulations

Matthew Flynn-Hepford
Department of Materials Science & Engineering, University of Tennessee

This work was done by Matthew Flynn-Hepford using the University Of Tennessee Cluster for MSE614 under the guidance of Professor Keffer.

Memristive materials are a potential alternative to conventional metal-oxide-semiconductor (CMOS) architectures and enable data to be stored and changed in the same material. This non-volatile material system is achieved by bias induced ion motion that induces different resistive states. This new computational system could drastically reduce energy consumption and increase computation speed. The first step to implementing this technology at a wide scale is developing a model that accurately predicts the diffusion of ions in the material thus, the resistive switching of the material. In order to simulate oxygen ion diffusion in TiO2, a rutile structure was created in LAMMPS and an NPT ensemble simulation was used to track the mean square displacement (MSD) of oxygen ions in the material. The change in MSD was tracked in materials with and without vacancies at three different temperatures.1

Interactive Structures

Color Legend:

  • Red = Oxygen
  • Grey = Titanium


Rajabiyoun, N., Karacalı, T. A new approach to modeling TiO2−x-based memristors using molecular dynamics simulation. Appl. Phys. A 125, 296 (2019).

posted: March 2022.
updated: March 2022.