| Abstract Scope |
Spontaneously formed passivation layers, as thin as nanometers, can kinetically hinder reactions and enable many important applications, such as stainless steel, aluminum, and lithium metal electrode. A series of computational methods, starting from quantum mechanics, were developed to probe the details of their formation, growth, deformation processes that are hard to measure. For chemical-mechanical coupled problems, the interplay between the strain rate and oxidation rate was captured by reactive molecular dynamics simulations and an analytical model, which can be extended to macro-scale. To capture the electrochemical reactions at a passivated interface, the energy landscape for the fundamental charge transfer reaction was captured the quantum mechanics level and used to inform phase field models in order to capture the Li-dendrite growth process. These examples highlight the importance of solving the intertwined chemical-mechanical and electrochemical-mechanical coupled problems in many applications, ranging from aluminum forming to lithium dendrite growth in batteries. |