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

Da Li and Hong Xu ()
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Da Li: LCP-A2MC, Institut Jean Barriol, FR-CNRS2843, Université de Lorraine, 1 bd Arago, 57078 Metz cedex 3, France
Hong Xu: LCP-A2MC, Institut Jean Barriol, FR-CNRS2843, Université de Lorraine, 1 bd Arago, 57078 Metz cedex 3, France

International Journal of Modern Physics C (IJMPC), 2015, vol. 26, issue 05, 1-7

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.

Keywords: Bulk modulus; simulations; fluctuations; 05.10.Ln; 64.30.Jk (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1142/S0129183115500576

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