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