Compute Canada

View All Papers
To Submit a new publication, Please visit the User's Section (logged in users only)

Publications:
To view a publication's Abstract (if available), click on publication's title
Author(s)
     Gang Liu
Title
     Dynamical equations for periodic systems under constant external stress
Publication Name
     arXiv.org
Publication Type
     
Publisher
     http://arxiv.org/
Place
     
Editor(s)
     
Number
     
School
     
Volume
     
Chapter
     
Pages
     
Other Publication Information
     
Publication Year
     2002
Abstract
     Periodic boundary conditions are widely used in the simulation of systems with an extremely large number of particles, and the period vectors are the degrees of freedom replacing those of the image particles. We derived dynamical equations for the periods by applying Newton's Second Law to halves of the macroscopic system with external forces considered explicitly in the case of constant stress. The resulting internal stress has both the interaction term and the controversial kinetic-energy term. A new, statistical explanation for the interaction term was given. The kinetic-energy term was obtained by considering collisions between particles and walls, as well as introducing an additional ``force'' associated with the pure transport of momentum. For assumed fixed periods at low temperature, it can be used to calculate the external stress under which the system is in an equilibrium state. We gave an example calculation for Cobalt crystal structures under constant stress.
Keywords
     Dynamical equations for periodic systems under constant external stress
Website
     http://arxiv.org/abs/cond-mat/0209372
Paper Status
     Unpublished
DOI / Publication ID
     



View All Papers