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Freezing parameters of soft spheres


Reference:

Wilding, N. B., 2009. Freezing parameters of soft spheres. Molecular Physics, 107 (4-6), pp. 295-299.

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Official URL:

http://dx.doi.org/10.1080/00268970802603507

Abstract

The phase switch Monte Carlo method is employed to determine the freezing properties of particles interacting via an r-12 repulsive potential. We establish that at the equilibrium freezing point the face centred cubic (fcc) structure has a free energy that is lower than that of the metastable body centred cubic (bcc) structure by 0.0184(4)kBT per particle. Thus the bcc structure is not the stable solid phase at freezing despite being commonly observed in simulations that physically nucleate the solid from the fluid. For the equilibrium fluid-fcc transition point we report accurate estimates of the coexistence pressure and densities for systems of sizes N = 108, N = 256 and N = 500 particles.

Details

Item Type Articles
CreatorsWilding, N. B.
DOI10.1080/00268970802603507
Uncontrolled Keywordsmolecular simulation, phase transitions, freezing
DepartmentsFaculty of Science > Physics
RefereedYes
StatusPublished
ID Code14391

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