Solid-State Batteries: Why Virtual Modeling and Simulation are the Only Way Forward

Solid-State vs Lithium-Ion Batteries | What’s Driving the Shift

The push for safer, longer-lasting, and higher-energy batteries is accelerating change across the energy storage industry. Solid-state batteries (SSB) are gaining attention as a promising solution to meet these growing demands. Unlike conventional lithium-ion batteries (LIB), which use flammable liquid electrolytes, SSB relies on solid materials, such as polymers, sulfides, or oxides, as both the electrolyte and separator. This shift offers the potential for improved safety, higher energy density, and better thermal stability, especially when paired with lithium metal anodes. However, these advantages come with challenges such as complex interfacial behavior, slower ion transport, and mechanical degradation, which make development and scale-up more demanding.

To illustrate the architectural differences between the two technologies, Figure 1 shows a schematic comparison of conventional lithium-ion and solid-state batteries.

Figure 1: Schematic view of conventional lithium-ion vs. solid-state batteries

Alongside the schematic, Table 1 presents a side-by-side comparison of key characteristics of traditional lithium-ion and solid-state batteries, highlighting the material and performance differences.

Table 1: Key differences between conventional LIB and SSB

This fundamental shift in battery architecture creates new opportunities but also adds complexity, especially in material selection, interface engineering, and performance optimization. Exploring every possible configuration through lab testing alone is time-consuming, expensive, and often limited by material availability and manufacturing constraints.

To overcome these challenges and speed up innovation, battery developers are increasingly using virtual modeling and simulation tools. These tools provide a more efficient and scalable way to design and evaluate solid-state batteries.

From Concept to Optimization: The Role of Virtual Modeling and Simulation in Solid-State Battery Development

Virtual modeling and simulation provides valuable insights throughout the SSB battery development cycle:

• Move Beyond Trial-and-Error: Simulations predict cell behavior early, reducing reliance on costly and slow physical experiments. This accelerates material selection and design decisions from the start.
• Accelerate Material Discovery: High-throughput screening evaluates thousands of potential solid electrolytes based on predicted properties, enabling focused material design instead of random trial and error.
• Evaluate Electrolyte Behavior: Analyze electrolytes under various temperatures and loads to identify the best-performing candidates.
• Optimize Electrode and Cell Architecture: Adjust electrode thickness, porosity, and layer structure to maximize energy density and mechanical stability. Simulate mechanical constraints like applied pressure during operation.
• Gain Insight into Internal States: Modeling reveals internal variables, such as lithium-ion concentration and potential distribution, that are difficult to measure experimentally.

By enabling rapid design exploration and early-stage screening, virtual modeling shortens development timelines and deepens understanding of complex battery behaviors that physical testing alone cannot easily capture.

Solid-State Battery Modeling in GT-AutoLion

At Gamma Technologies, we’ve expanded GT-AutoLion to support solid-state batteries, enabling battery designers to simulate from material properties to full-cell performance.

Key Capabilities of GT-AutoLion for Solid-State Battery Modeling

• Electrolyte Flexibility: Supports polymer, gel, sulfide, oxide, and hybrid electrolytes, including mixtures of polymers with inorganic components.
• Advanced Ion Transport Simulation: Models both single-ion and dual-ion conductor mechanisms for accurate ion transport.
• Electrochemical-Mechanical Interaction: Captures stress buildup and pressure effects during cell assembly, affecting performance. Battery swelling?
• Custom Cell Architecture: Allows assigning different electrolytes to separator, catholyte, and anolyte regions; supports bulk, hybrid solid-state batteries, and layered separators essential for lithium-metal interfaces.
• Reaction Surface Area Modeling: Considers reduced active surface area due to imperfect solid-solid contact.
• Ionic Diffusivity Estimation: Uses Nernst-Einstein relation to estimate diffusivity when experimental data is lacking.
• Extensive Electrolyte Database: Includes ~24 electrolyte types from literature and experiments (sulfide, oxide, polymer, hybrid).
• Experimentally Validated Model: The model is calibrated using experimental data from a 2 Ah pouch cell with an LCO/graphite/polymer solid electrolyte configuration (see Figure 2), and it shows good agreement with the measured results.

Figure 2. Performance calibration of a 2 Ah solid-state pouch cell at 303 K and 1C rate

The Path Forward for Solid-State Batteries

Solid-state batteries hold great promise but introduce complexities that physical testing alone cannot fully address. As the demand for safer, higher-performance batteries grows, modeling and simulation become essential development tools.

Gamma Technologies’ simulation platform provides deep insights into SSB design and performance, from material selection to full-cell behavior. Virtual modeling allows you to safely explore “what-if” scenarios, reduce scale-up risks, and make faster, more informed decisions.

Whether you’re actively developing solid-state batteries or exploring their potential, integrating advanced modeling into your workflow can give you the competitive edge needed to succeed.

Read our Battery Simulation Solutions page to learn more about our battery modeling capabilities. You can also explore our blog How Multi-scale Models Are Enhancing Battery Performance and Design to learn how atomic-scale models can be integrated into continuum models for deeper insights. Or, click here to browse through more of our battery engineering blogs. Finally, feel free to contact us to see how Gamma Technologies can best support your needs.