Phase Field Modeling Of Phase Changes And Mechanical Stresses In Electrode Particles Of Secondary Batteries

Most storage materials exhibit phase changes, which cause stresses and, thus, lead to damage of the electrode particles. In this work, a phase-field model for the cathode material NaxFePO4 of Na-ion batteries is studied to understand phase changes and stress evolution. Furthermore, we study the particle size and SOC dependent miscibility gap of the nanoscale insertion materials. Finally, we introduce the nonlocal species concentration theory, and show how the nonlocality influences the results.

In this work, the first simulation model of oxygen depolarized cathodes (ODC), which are silver catalyst-based gas diffusion electrodes, is presented that considers the phase equilibrium of the gas-liquid interface and structure-related inhomogeneities in electrolyte distribution. By means of the model it has been identified that mass transport of water and ions in the liquid phase is a crucial factor for electrode performance and how it is influenced by the electrode structure.

Solid state batteries with a lithium metal electrode are considered the next generation of high energy battery technology. Unfortunately, lithium metal is prone to harmful protrusion or dendrite growth which causes dangerous cell failure. Within this work the problem of protrusion growth is tackled by deriving a novel electro-chemo-mechanical theory tailored for binary solid state batteries which is then used to discuss the impact of mechanics on interface stability by numerical studies.

Hierarchically structured active materials in electrodes of lithium-ion cells are promising candidates for increasing gravimetric energy density and improving rate capability of the system. To investigate the influence of cathode structures on the performance of the whole cell, efficient tools for calculating effective transport properties of granular systems are developed and their influence on the electrochemical performance is investigated in specially adapted cell models.

During the production of fiber-reinforced thermosets, the resin material undergoes a reaction that can lead to damage. A two-stage polymerization reaction is modeled using molecular dynamics and evaluations of the system including a fiber surface are performed. In addition, a phase-field model for crack propagation in heterogeneous systems is derived. This model is able to predict crack growth where established models fail. Finally, the model is used to predict crack formation during curing.

Water diffusing into silica surfaces gives rise for several effects on diffusion behaviour and mechanical properties. In a preceding booklet, we focused on diffusion and fiber strengths and deformations which were obtained by water soaking under external loading. In the present booklet we deal with results and interpretations of strength increase in the absence of applied stresses.

Water diffusing into silica surfaces gives rise for several effectson diffusion behaviour and mechanical properties. Water added to silica glass increases its specific volume so that the silica expands near the surface. Mechanical boundary conditions give rise for compressive “swelling stresses”. This fact provides a tool for the interpretation of many experimental observations from literature.