Molecular Dynamics on Diffusive Time Scales from the Phase Field Crystal Equation

2009/02/08 by Pak Yuen Chan, Chan, Pak Yuen, Nigel Goldenfeld +3 · 2 citations
Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci #physics.comp-ph

paper · pdf · doi:10.48550/arxiv.0902.1343

arxiv created 2009/02/08 · arxiv updated 2009/12/01

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.

Cited by

• An adaptive time-stepping strategy for the modified phase field crystal model with a strong nonlinear vacancy potential
• Anomalous grain dynamics and grain locomotion of odd crystals

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