Boundary conditions and the residual entropy of ice systems

M. V. Ferreyra, S. A. Grigera

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

In this work we address the classical statistical mechanical problem of calculating the residual entropy of ice models. The numerical work found in the literature is usually based on extrapolating to infinite-size results obtained for finite-size systems with periodic boundary conditions. In this work we investigate how boundary conditions affect the calculation of the residual entropy for square, cubic, and hexagonal lattices using periodic, antiperiodic, and open boundary conditions. We show that periodic boundary conditions lead to noticeable oscillations in the entropy as a function of lattice size, and we calculate in open finite systems the contribution to the entropy from the open boundary. For our calculations we introduce a variation on multicanonical simulation methods that directly calculate the number of states in the ground state without the need of a Hamiltonian.
Original languageEnglish
Article number042146
Number of pages7
JournalPhysical Review. E, Statistical, nonlinear, and soft matter physics
Volume98
Issue number4
DOIs
Publication statusPublished - 30 Oct 2018

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