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EwaldSolidSolution: A High-Throughput Application to Quickly Sample Stable Site Arrangements for Ionic Solid

Seong-Hoon Jang¹, Randy Jalem¹, Yoshitaka Tateyama¹

¹Center for Green Research on Energy and Environmental Materials (GREEN), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan.

The Journal of Physical Chemistry. A

|June 29, 2023

Summary

This summary is machine-generated.

A new application, EwaldSolidSolution, rapidly samples ionic solid solution site arrangements. This computationally inexpensive method accelerates materials design by efficiently identifying stable configurations.

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Area of Science:

Materials Science
Computational Chemistry
Solid-State Chemistry

Background:

Data-driven materials design requires efficient sampling of numerous site arrangements in ionic solid solutions.
Existing methods for sampling these arrangements are often computationally expensive and time-consuming.

Purpose of the Study:

To develop a rapid, high-throughput application for sampling site arrangements in ionic solid solutions.
To significantly reduce the computational cost associated with identifying stable and metastable configurations.

Main Methods:

Developed the EwaldSolidSolution application for efficient calculation of Ewald Coulombic energies.
Utilized massively parallel processing to exhaustively estimate energies for varying sites.
Applied the method to representative solid electrolytes Li10GeP2S12 and Na3Zr2Si2PO12.

Main Results:

Successfully calculated energies for over 200 million site arrangements in under two minutes per example.
Achieved a computational speed of approximately 0.005 milliseconds per site arrangement, a significant improvement over existing methods.
Demonstrated positive correlations between Ewald Coulombic energies and density functional theory calculations, enabling identification of stable samples.
Observed distinct formation of different-valence nearest-neighbor pairs in low-energy arrangements.

Conclusions:

The EwaldSolidSolution application drastically reduces computational cost for sampling ionic solid solution site arrangements.
This computationally inexpensive algorithm effectively reveals (meta)stable material configurations.
The developed tool is poised to accelerate the materials design process for ionic solid solutions.