Multi-Scale Modeling and simulation of interface-related mechanical properties

Most materials are composed of microstructural constituents such as grains, phases and/or precipitates, and their resultant interfaces are critical for many material properties.

Understanding the structure and mechanical properties of the interfaces is thus of fundamental importance because individual interfaces can determine the global mechanical responses of materials. Moreover, it is also of emerging engineering importance when it comes to deal with miniaturized materials, e.g. for MEMS and micro-/nano electronic devices. A fundamental understanding also provides valuable insights and multi-scale information on interface models for recently emerging crystal plasticity finite element methods (CP-FEM).

The systematic study is thus vital in various aspects of materials science and engineering and requires both simulation studies and experimental approaches. In this project we are currently working with molecular dynamics (MD) and discrete dislocation dynamics simulations (DDD) to study the impact and structural evolution of individual GBs and interfaces on the mechanical properties. The results are compared with in-house experiments performed on similar grain-boundary / interfaces.