Predictive Simulation and Design of Materials by Quasicontinuum and Accelerated Dynamics Methods
- University of Minnesota
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.
- Research Organization:
- Regents of the University of Minnesota, 200 Oak Street S.E., Minneapolis, MN 55455
- Sponsoring Organization:
- USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
- DOE Contract Number:
- SC0002085
- OSTI ID:
- 1126455
- Report Number(s):
- DOE-MN-02085
- Country of Publication:
- United States
- Language:
- English
Similar Records
Finite-Temperature Non-equilibrium Quasicontinuum Method based on Langevin Dynamics
Peridynamics as a rigorous coarse-graining of atomistics for multiscale materials design.
Coarse-grained molecular dynamics: Nonlinear finite elements and finite temperature
Journal Article
·
Fri May 08 00:00:00 EDT 2009
· Modelling and Simulation in Materials Science and Engineering
·
OSTI ID:1126455
+3 more
Peridynamics as a rigorous coarse-graining of atomistics for multiscale materials design.
Technical Report
·
Wed Sep 01 00:00:00 EDT 2010
·
OSTI ID:1126455
+3 more
Coarse-grained molecular dynamics: Nonlinear finite elements and finite temperature
Journal Article
·
Mon May 30 00:00:00 EDT 2005
· Physical Review B
·
OSTI ID:1126455