[N]pT ensemble and finite-size-scaling study of the critical isostructural transition in the generalized exponential model of index 4.

Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Zhang, K; Charbonneau, P

Published Date

  • October 2012

Published In

Volume / Issue

  • 86 / 4 Pt 1

Start / End Page

  • 042501 -

PubMed ID

  • 23214631

Electronic International Standard Serial Number (EISSN)

  • 1550-2376

Digital Object Identifier (DOI)

  • 10.1103/PhysRevE.86.042501

Language

  • eng

Conference Location

  • United States