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Title: Predictive Simulation and Design of Materials by Quasicontinuum and Accelerated Dynamics Methods

This project developed the hyper-QC multiscale method to make possible the computation of previously inaccessible space and time scales for materials with thermally activated defects. The hyper-QC method combines the spatial coarse-graining feature of a finite temperature extension of the quasicontinuum (QC) method (aka “hot-QC”) with the accelerated dynamics feature of hyperdynamics. The hyper-QC method was developed, optimized, and tested from a rigorous mathematical foundation.
Authors:
 [1] ; ;
  1. University of Minnesota
Publication Date:
OSTI Identifier:
1126455
Report Number(s):
DOE-MN-02085
DOE Contract Number:
SC0002085
Resource Type:
Technical Report
Research Org:
Regents of the University of Minnesota, 200 Oak Street S.E., Minneapolis, MN 55455
Sponsoring Org:
USDOE; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING Quasicontinuum, Accelerated Dynamics