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

Luskin, Mitchell¹  James, Richard  Tadmor, Ellad 

[1] University of Minnesota

关键词: Quasicontinuum;    Accelerated Dynamics;   

DOI  :  10.2172/1126455
RP-ID  :  DOE-MN-02085
PID  :  OSTI ID: 1126455

学科分类：数学（综合）

美国|英语

来源: SciTech Connect

【 摘 要 】

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.