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Efficient calculation of phase coexistence and phase diagrams: Application to a binary phase-field crystal model

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journal contribution
posted on 05.01.2021, 09:13 by Max Philipp Holl, Andrew ArcherAndrew Archer, Uwe Thiele
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first order phase transitions and the continuation of triple points. To illustrate the method we apply it to a binary Phase-Field-Crystal model for the crystallisation of a mixture of two types of particles. The resulting phase diagram is determined for one- and two-dimensional domains. In the former case it is compared to the diagram obtained from a one-mode approximation. The various observed liquid and crystalline phases and their stable and metastable coexistence are discussed as well as the temperature-dependence of the phase diagrams. This includes the (dis)appearance of critical points and triple points. We also relate bifurcation diagrams for finite-size systems to the thermodynamics of phase transitions in the infinite-size limit.

Funding

German French University (Grant No. CDFA-01- 14)

Quasicrystals: how and why do they form?

Engineering and Physical Sciences Research Council

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History

School

  • Science

Department

  • Mathematical Sciences

Published in

Journal of Physics: Condensed Matter

Volume

33

Issue

11

Publisher

IOP Publishing

Version

AM (Accepted Manuscript)

Publisher statement

This is the Accepted Manuscript version of an article accepted for publication in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://doi.org/10.1088/1361-648X/abce6e

Acceptance date

27/11/2020

Publication date

2020-12-30

Copyright date

2020

ISSN

0953-8984

eISSN

1361-648X

Language

en

Depositor

Prof Andrew Archer Deposit date: 23 November 2020

Article number

115401