Skip to Main content Skip to Navigation
New interface
Journal articles

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.
Complete list of metadata

https://hal.univ-lorraine.fr/hal-01515832
Contributor : LCP-A2MC UL Connect in order to contact the contributor
Submitted on : Friday, April 28, 2017 - 11:14:34 AM
Last modification on : Wednesday, June 1, 2022 - 8:52:04 AM

Identifiers

Collections

Citation

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⟩

Share

Metrics

Record views

25