Material Degradation and Sustainability
Applied materials science supporting sustainable energy systems
Quick facts
- Understanding how materials evolve over time and interact with the environment is critical to developing robust, reliable, and sustainable energy technologies and storage systems.
- Our research focuses on developing new capabilities to control material degradation, improve material recycling, and accelerate material discovery.
- We are exploring ways to make better use of scarce, critical materials and decrease our dependency on them.
Preserving material performance under real-world conditions is one of the most significant challenges for energy technologies, especially as the material is reused. For example, chemical/electrochemical degradation is a key issue to consider when selecting materials for electrical energy storage, hydrogen storage, wind turbines, and energy conversion catalysts. Likewise, preventing metal oxidation and corrosion is critical for maintaining a reliable and robust energy delivery infrastructure.
LLNL has a long history of excellence in materials science research, making it an ideal place to address these challenges for emerging energy applications. Materials science experts at LLNL take a multidisciplinary approach to studying complex degradation processes and analyzing how a material performs at scale in relevant conditions over its service lifetime. They leverage LLNL’s supercomputers, machine-learning tools, and experimental characterization to:
- Pinpoint key factors that initiate corrosion and other failure modes
- Predict how the material’s structure and composition, as well as processing techniques, affect how it ages
- Select and develop sustainable materials for use in energy applications
- Identify better strategies to use and recycle critical materials
Research focus areas
LEAF researchers apply their unique expertise in three main focus areas:
Our researchers are developing tools to couple modeling and simulation at multiple scales to:
- Predict early stages of chemical degradation, oxidation, and corrosion of energy materials
- Understand degradation mechanisms under operations and extreme environments
- Devise strategies for improving the lifetime of materials
- Accelerate materials development and optimization
We have applied these models to a wide range of energy applications, including hydrogen production and storage, electrical energy storage, and carbon capture. Additionally, our approaches support the HydroGEN Advanced Water Splitting Materials and the Hydrogen from Next-generation Electrolyzers of Water consortia.
LLNL also leads several atomistic and mesoscale modeling efforts to understand the how a coupling between chemical, physical and materials processes determines performance and degradation in battery and direct-air-capture systems.
Performance and lifetime are two major cost drivers for the development of novel energy applications. However, methods to assess, co-optimize, and mitigate materials degradation are slow, time-intensive, and application-specific.
Our researchers are developing modular autonomous research experimentation systems, which leverage robotics, machine learning, and modular experimentation to accelerate the discovery and characterization of functional materials for custom applications. Two systems developed at LLNL are:
- The modular autonomous experimentation for materials discovery. This system enables rapid materials development to support a wide range of technologies, specifically targeting novel catalysts for electrolyzers, and peptides for the recovery of rare-earth elements.
- The studying polymers-on-a-chip platform assesses and delineates degradation mechanisms in anion exchange membrane (AEM) water electrolyzers. The technology enables direct delineation of degradation mechanisms common to AEMs including oxidation as well as chemical (pH-induced), electrochemical, and thermomechanical breakdown.
Critical materials—scarce raw materials with key properties such as strength, thermal resistivity, and magnetism—provide the building blocks for many clean energy technologies. Since no easy substitutes exist for these materials, demand for them can at times exceed available supply.
Our research focuses on ways to make better use of critical materials and reduce our reliance on them—and other materials subject to supply disruptions. To this end, we are:
- Improving efficiency in rare-earth metal production, design, and processing through alloy optimization software packages and computational thermodynamics, microstructure evolution, and ab initio methods.
- Developing new methods to separate rare-earth elements, such as using bioengineered proteins to separate rare-earth elements from electronic waste and using membrane separation platforms and carbon nanostructures to concentrate and precisely separate critical materials.
- Formulating substitute materials with equivalent or superior properties to those found in rare-earth elements.
- Exploring new research tools to help forecast what materials might become critical in the future.

Cross-cutting research
Degradation science underpins research across each of our focus areas. Understanding how materials perform over time is a critical component of developing sustainable and affordable carbon management technologies, energy storage systems, and hydrogen production and storage solutions.