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Explicit atomistic modelling of solid-solid interfaces: from construction to design
Anastasia K Lavrinenko1, James A Quirk2, James A Dawson3
1Storage of Electrochemical Energy, Department of Radiation Science and Technology, Faculty of Applied Sciences, Delft University of Technology, Mekelweg 15, Delft, The Netherlands. a.vasileiadis@tudelft.nl.
Chemical Communications (Cambridge, England)
|July 27, 2026
Summary
Explicit atomistic modeling offers a powerful way to study solid-solid interfaces, crucial for energy storage and electronics. This review covers methods, applications, and advances in predicting interface behavior for materials design.
Area of Science:
- Materials Science
- Computational Chemistry
- Physics
Background:
- Solid-solid interfaces are critical for energy storage, catalysis, and electronics.
- Experimental characterization of atomic-scale interface behavior is challenging.
Purpose of the Study:
- To review the methodology and applications of explicit atomistic modeling for interfaces.
- To highlight advances in interface simulation and validation.
Main Methods:
- Explicit atomistic modeling of contacting phases.
- Simulation of interfacial energetics, electronic structure, charge transfer, stability, and transport.
- Application of machine-learned interatomic potentials for larger scale simulations.
Main Results:
- Atomistic simulations enable detailed investigation of interface properties.
- Machine learning potentials extend simulation capabilities to larger time and length scales.
- Integration of computational results with experimental characterization is crucial for validation.
Conclusions:
- Explicit interface modeling is a powerful tool for understanding and designing materials.
- Predictive modeling of interfaces faces challenges but offers significant opportunities.
- Future work should focus on advancing predictive capabilities and experimental validation.
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