Research

1.  Atomistic simulation about amorphous Li-Si alloy.LiSi

It is well known that as a promising choice of electrode for Li-ion battery, Silicon (extreme high capacity) is suffer from mechanical problem due to the significant volume change during charging and discharging process. The diffusion and diffusion based creep are hardly captured using regular atomistic simulation approach. We are using recently developed sampling method, autonomous basin climbing (ABC) to study the slow process happend in room temperature.

2.   Rate dependent effect of metal nano structures.

The properties, especially mechanical properties of nanostructure are totally different from bulk ones due to size effect, increased surface area to volume ratio and significant random molecular motion. The different, often superior properties make nanostructure/materials can be widely used in flexible/strechable electronics, sensing systems, actuators and so on . All these applications propel the research of nanostrucutres/materials. Comparing to experimental which could provide direct observation, simulations could help to understand the basic mechanism underpinning the behaviors. To assist understanding mechanism of deformation of nanostructures, simulation study of mechanical behavior especially rate dependent behavior is critical and fundamental. ABC is applied to study the deformation of nanostructure, such as void nucleation, dislocation nucleation.