Mean-atom-trajectory model for the velocity autocorrelation function of monatomic liquids

Details Mean-atom-trajectory model for the velocity autocorrelation function of monatomic liquids Mean-atom-trajectory model for the velocity autocorrelation function of monatomic liquids

2000-11-29

arxiv.org/abs/cond-mat/0011505v2

Phys Rev E 63, 031204 (2001)

Physics

Condensed Matter

Statistical Mechanics

LaTeX, 8 figs. This is an updated version of cond-mat/0002057 and cond-mat/0002058 combined Minor changes made to coincide wit

Scientific paper

10.1103/PhysRevE.63.031204

We present a model for the motion of an average atom in a liquid or supercooled liquid state and apply it to calculations of the velocity autocorrelation function $Z(t)$ and diffusion coefficient $D$. The model trajectory consists of oscillations at a distribution of frequencies characteristic of the normal modes of a single potential valley, interspersed with position- and velocity-conserving transits to similar adjacent valleys. The resulting predictions for $Z(t)$ and $D$ agree remarkably well with MD simulations of Na at up to almost three times its melting temperature. Two independent processes in the model relax velocity autocorrelations: (a) dephasing due to the presence of many frequency components, which operates at all temperatures but which produces no diffusion, and (b) the transit process, which increases with increasing temperature and which produces diffusion. Because the model provides a single-atom trajectory in real space and time, including transits, it may be used to calculate all single-atom correlation functions.

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