A reactive molecular dynamics study

We report the results of a computational study regarding the mechanical properties of a lithiated Si/SiO2 interface using reactive molecular dynamics. The study is motivated by an intended application of SiO2-coated Sinanotubes as fibers in structural batteries with a fiber-reinforced composite architecture while serving as anodes. According to the results, main failure properties due to partly irreversible bond breakage during mechanical deformation are identified, indicating agreement with bond energy/bond order based estimates. Microscopic failure properties are also identified and interpre... Mehr ...