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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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https://hal.univ-lorraine.fr/hal-01515832
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Submitted on : Friday, April 28, 2017 - 11:14:34 AM
Last modification on : Tuesday, July 24, 2018 - 11:45:25 AM

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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, World Scientific Publishing, 2015, 26 (5), ⟨10.1142/S0129183115500576⟩. ⟨hal-01515832⟩

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