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arXiv · 1907.13572

Definitions of local density in density-dependent potentials for mixtures

Peter Vanya·James A. Elliott
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Abstract

Density-dependent potentials are frequently used in materials simulations due to their approximate description of many-body effects at minimal computational cost. However, in order to apply such models to multi-component systems, an appropriate definition of total local particle density is required. Here, we discuss two definitions of local density in the context of many-body dissipative particle dynamics. We show that only a potential which combines local densities from all particle types in its argument gives physically meaningful results for all composition ratios. Drawing on the ideas from metal potentials, we redefine local density such that it can accommodate different inter-type interactions despite the constraint to keep the main interaction parameter constant, known as Warren's no-go theorem, and generalise the many-body potential to heterogeneous systems. We then show via simulation how liquid-liquid and liquid-solid coexistence can arise just by tuning the interaction parameters.

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Peter Vanya, James A. Elliott. 2020-09-10. Definitions of local density in density-dependent potentials for mixtures. https://doi.org/10.1103/physreve.102.013312

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