Molecular dynamics on diffusive time scales from the phase-field-crystal equation

Pak Yuen Chan, Nigel Goldenfeld, Jon Dantzig

Research output: Contribution to journalArticle

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 fluid.

Original languageEnglish (US)
Article number035701
JournalPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics
Volume79
Issue number3
DOIs
StatePublished - Mar 3 2009

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Molecular dynamics on diffusive time scales from the phase-field-crystal equation'. Together they form a unique fingerprint.

  • Cite this