English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Computing phase diagrams of model systems is an essential part ofcomputational condensed matter physics. In this paper we discuss in detail theinterface pinning (IP) method for calculation of the Gibbs free energydifference between a solid and a liquid. This is done in a single equilibriumsimulation by applying a harmonic field that biases the system towardstwo-phase configurations. The Gibbs free energy difference between the phasesis determined from the average force that the applied field exerts on thesystem. As a test system we study the Lennard-Jones model. It is shown that thecoexistence line can be computed efficiently to a high precision when the IPmethod is combined with the Newton-Raphson method for finding roots.Statistical and systematic errors are investigated. Advantages and drawbacks ofthe IP method are discussed. The high pressure part of the temperature-densitycoexistence region is outlined by isomorphs.

Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation