Dynamical equations for periodic systems under constant external stress

Details Dynamical equations for periodic systems under constant external stress Dynamical equations for periodic systems under constant external stress

2002-09-16

arxiv.org/abs/cond-mat/0209372v6

Physics

Condensed Matter

Materials Science

15 pages, 2 figures included

Scientific paper

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.

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