About this Abstract 
Meeting 
2017 TMS Annual Meeting & Exhibition

Symposium

Computational Thermodynamics and Kinetics

Presentation Title 
Kinetics of Phase Transformations Using QuasiCoarseGrained Dynamics Simulations 
Author(s) 
Sumit A Suresh, Terrance O'Ragan, 
OnSite Speaker (Planned) 

Abstract Scope 
A new method called quasicoarsegrained dynamics (QCGD) is developed to expand the capabilities of classical molecular dynamics (MD) simulations to the mesoscales. The QCGD method is based on solving the equations of motion for a chosen set of representative atoms from an atomistic microstructure and retaining the energetics of these atoms as would be predicted in MD simulations using scaling relationships for the interatomic potentials. The success of the QCGD method is demonstrated by reproducing the thermodynamic behavior as well as defect evolution behavior of FCC, BCC, HCP and diamond cubic systems as observed using MD simulations using a reduced number of atoms and improved timesteps. The scaling relationships for QCGD simulations and a comparison of the the prediction of the pressuretemperature phase diagram, the kinetics of the melting and recrystallization behavior in Ge systems will be presented. 
Proceedings Inclusion? 
Planned: Supplemental Proceedings volume 