2012/08/31 by Kai Zhang, Patrick Charbonneau
Materials Science · Mathematics · Physics and Astronomy · #Material Dynamics and Properties #Stochastic processes and statistical mechanics #Theoretical and Computational Physics #cond-mat.soft
paper · pdf · doi:10.1103/physreve.86.042501
published as Phys. Rev. E 86, 042501 (2012) · 5 pages, 4 figures
openalex publication_date 2012/10/15 · arxiv created 2012/10/17 · arxiv updated 2012/10/18 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
First-order transitions of system where both lattice site occupancy and lattice spacing fluctuate, such as cluster crystals, cannot be efficiently studied by traditional simulation methods, which necessarily fix one of these two degrees of freedom. The difficulty, however, can be surmounted by the generalized [N]pT ensemble [J. Chem. Phys. 136, 214106 (2012)]. Here we show that histogram reweighting and the [N]pT ensemble can be used to study an isostructural transition between cluster crystals of different occupancy in the generalized exponential model of index 4 (GEM-4). Extending this scheme to finite-size scaling studies also allows us to accurately determine the critical point parameters and to verify that it belongs to the Ising universality class.