Structural convergence properties of amorphous InGaZnO₄ from simulated liquid-quench methods.

Area of Science:

• Materials Science
• Computational Materials Science
• Amorphous Materials

Background:

• Studying amorphous structures is challenging due to the absence of long-range order.
• Accurate computational modeling requires careful consideration of simulation parameters like cell size and convergence.
• Assessing the reliability of simulated amorphous systems necessitates advanced computer modeling and experimental validation.

Purpose of the Study:

• To introduce novel pair potentials for Indium Gallium Zinc Oxide (InGaZnO4).
• To investigate the impact of simulation cell size and quantity on the structural convergence of amorphous InGaZnO4.
• To determine optimal simulation parameters for accurate modeling of amorphous InGaZnO4.

Main Methods:

• Development of a new set of interatomic potentials for InGaZnO4.
• Performing molecular dynamics simulations with varying cell sizes and numbers of formula units.
• Comparing simulation results with experimental X-ray total scattering data.

Main Results:

• The total number of formula units is the critical factor for achieving convergence in amorphous InGaZnO4 simulations.
• A minimum of approximately fifteen formula units per cell is necessary for reliable results.
• Simulations show qualitative agreement with X-ray scattering data, accurately reproducing peak positions and trends, though intensities differ.

Conclusions:

• The newly developed InGaZnO4 pair potentials are suitable for future structural refinement.
• Simulation cell size and number significantly influence the convergence of amorphous InGaZnO4 models.
• A sufficient number of formula units, with a minimum threshold, ensures the accuracy of simulated amorphous structures.