Continuum Definitions for Stress in Atomistic Simulation

This report is a collection of documents written by the group members of the Engineering Sciences Research Foundation (ESRF), Laboratory Directed Research and Development (LDRD) project titled “A Robust, Coupled Approach to Atomist,ic-Continuum Simulation”. An essential requirement of this project is to develop definitions for continuum quantities that can be evaluated locally within an atomistic region. We are developing physical measures of stress, deformation and temperature that are calculable in an atomist,ic simulation and have well-defined meanings when evaluated in the continuum limit. During the course of FY02, we reviewed many articles presenting the use of definitions of stress in atomistic simulation. The key articles were identified and summarized via internal documents.

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