Multiscale Modeling and Applications in Nanotribology

Abstract

A concurrent multiscale modeling approach to scaling up amorphous materials using Pseudo Amorphous Cell (PAC) is proposed. This approach is derived in detail for 2D case. It is then validated by performing multiscale simulation of nanoindentation on a 2D polymer substrate. A good agreement between the multiscale simulation and pure molecular mechanics simulation shows the proposed multiscale approach is accurate and is capable of scaling up the modeling of amorphous materials. The distinguishing features of the proposed method are also presented. This method is then extended to 3D modeling and proven to be a general multiscale approach for both crystalline and amorphous materials. After that, it is successfully extended complex force fields. It is finally employed to study wedge indentation on thin-film/substrate systems and nanoscale sliding. These successful applications suggest that the proposed multiscale approach could be used to further study a variety of phenomena at nanoscale.