Molecular Dynamics on Diffusive Time Scales from the Phase Field Crystal Equation
Computational Physics
2009-02-10 v1 Materials Science
Abstract
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of them. By solving the dynamical equation of the model, which is a partial differential equation, we are essentially performing molecular dynamics simulations on diffusive time-scales. To illustrate this approach, we calculate the two-point correlation function of a liquid.
Cite
@article{arxiv.0902.1343,
title = {Molecular Dynamics on Diffusive Time Scales from the Phase Field Crystal Equation},
author = {Pak Yuen Chan and Nigel Goldenfeld and Jon Dantzig},
journal= {arXiv preprint arXiv:0902.1343},
year = {2009}
}