Atomistic simulations can illuminate detailed mechanisms of brittle and ductile fracture and plasticity. However, there are many limitations to these simulation

"The mechanical behavior of Metallic Nanolayered Composites (MNCs) is governed by their underlying microstructure. In this dissertation, the roles of the interl

This book presents current spatial and temporal multiscaling approaches of materials modeling. Recent results demonstrate the deduction of macroscopic propertie

Molybdenum disulphide (MoS2) is a layered, hexagonal crystal that has a very low coefficient of friction. Due to this low coefficient of friction, MoS2 has beco

This book describes the forcefields/interatomic potentials that are used in the atomistic-scale and molecular dynamics simulations. It covers mechanisms, salien