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Journal Articles International Journal of Modern Physics C Year : 2015

Testing a simple method for computing directly the bulk modulus by NPT simulation: The case of polydisperse hard sphere solids

Abstract

The bulk modulus of hard sphere solids has been computed directly by constant pressure Monte-Carlo simulations, using the histogram of the volume fluctuations. In considering first the one-component system, we show that the method is accurate in a large range of pressures, including high-pressure regime. The method is then applied to a polydisperse solid with relatively low polydispersity index. For illustrative purpose, we took a three-component mixture with symmetric size-distribution, and we studied the solid phase (fcc crystal) of this system. Our results show that the equation of state is very sensitive to the polydispersity. Furthermore, in the high-pressure region, where no (accurate) analytical fit for the equation of state exists, our simulations are able to predict the bulk modulus of such systems.
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hal-01515832 , version 1 (28-04-2017)

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Da Li, Hong Xu. Testing a simple method for computing directly the bulk modulus by NPT simulation: The case of polydisperse hard sphere solids. International Journal of Modern Physics C, 2015, 26 (5), pp.1550057. ⟨10.1142/S0129183115500576⟩. ⟨hal-01515832⟩
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