[N]pT Monte Carlo Simulations of the Cluster-Crystal-Forming Penetrable Sphere Model

Details [N]pT Monte Carlo Simulations of the Cluster-Crystal-Forming Penetrable Sphere Model [N]pT Monte Carlo Simulations of the Cluster-Crystal-Forming Penetrable Sphere Model

2012-03-20

arxiv.org/abs/1203.4501v1

Physics

Condensed Matter

Soft Condensed Matter

Scientific paper

Certain models with purely repulsive pair interactions can form cluster crystals with multiply-occupied lattice sites. Simulating these models' equilibrium properties is, however, quite challenging. Here, we develop an expanded isothermal-isobaric $[N]pT$ ensemble that surmounts this problem by allowing both particle number and lattice spacing to fluctuate. We apply the method with a Monte Carlo simulation scheme to solve the phase diagram of a prototypical cluster-crystal former, the penetrable sphere model (PSM), and compare the results with earlier theoretical predictions. At high temperatures and densities, the equilibrium occupancy $n_{\mathrm{c}}^{\mathrm{eq}}$ of face-centered cubic (FCC) crystal increases linearly. At low temperatures, although $n_{\mathrm{c}}^{\mathrm{eq}}$ plateaus at integer values, the crystal behavior changes continuously with density. The previously ambiguous crossover around $T\sim0.1$ is resolved.

Affiliated with

Also associated with

No associations

Rating

[N]pT Monte Carlo Simulations of the Cluster-Crystal-Forming Penetrable Sphere Model does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with [N]pT Monte Carlo Simulations of the Cluster-Crystal-Forming Penetrable Sphere Model, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and [N]pT Monte Carlo Simulations of the Cluster-Crystal-Forming Penetrable Sphere Model will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-496502