Continuum Metrics for Atomistic Simulation Analysis

Abstract

Atomistic modeling and simulations have become an invaluable tool for both the Materials Science and Mechanics communities to study and understand the nanoscale structure–property relationships in materials. Many of these studies focus specifically on the nanomechanics and fundamental deformation mechanisms that influence materials properties. However, the usefulness and impact of these simulations to influence the scientific community and materials design are ultimately hinged on the information extracted from the model or simulation. As such, a new and emerging focus in the atomistic modeling community is to develop more innovative avenues to produce more meaningful data. It is this goal that motivates the current chapter. This chapter presents an overview of a novel toolset for atomistic modeling and simulations to more effectively quantify the fundamental kinematics of atomistic structures. These new metrics are based on well-established theory from continuum mechanics, but provide unique insight into atomic-level processes that underly the nanomechanics of materials.