A robust, coupled approach for atomistic-continuum simulation.

Aubry, Sylvie ; Webb, Edmund Blackburn, III (Sandia National Laboratories, Albuquerque, NM) ; Wagner, Gregory John ; Klein, Patrick A. ; Jones, Reese E. ; Zimmerman, Jonathan A. ; Bammann, Douglas J. ; Hoyt, Jeffrey John (Sandia National Laboratories, Albuquerque, NM) ; Kimmer, Christopher J.

Sandia National Laboratories

关键词: Heat Flux;    Potential Energy;    Continuum Mechanics;    Materials-Thermal Properties.;    36 Materials Science;   

DOI  :  10.2172/919657
RP-ID  :  SAND2004-4778
RP-ID  :  AC04-94AL85000
RP-ID  :  919657

美国|英语

来源: UNT Digital Library

【 摘 要 】

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 Atomistic-Continuum Simulation'. Presented in this document is the development of a formulation for performing quasistatic, coupled, atomistic-continuum simulation that includes cross terms in the equilibrium equations that arise due to kinematic coupling and corrections used for the calculation of system potential energy to account for continuum elements that overlap regions containing atomic bonds, evaluations of thermo-mechanical continuum quantities calculated within atomistic simulations including measures of stress, temperature and heat flux, calculation used to determine the appropriate spatial and time averaging necessary to enable these atomistically-defined expressions to have the same physical meaning as their continuum counterparts, and a formulation to quantify a continuum 'temperature field', the first step towards constructing a coupled atomistic-continuum approach capable of finite temperature and dynamic analyses.