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

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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.

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Computational Physics, Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/219095

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/0902.1343
 http://arxiv.org/abs/0902.1343

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arXiv