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Download fileEfficient calculation of phase coexistence and phase diagrams: Application to a binary phase-field crystal model
journal contribution
posted on 2021-01-05, 09:13 authored by Max Philipp Holl, Andrew ArcherAndrew Archer, Uwe ThieleWe 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
Find out more...History
School
- Science
Department
- Mathematical Sciences
Published in
Journal of Physics: Condensed MatterVolume
33Issue
11Publisher
IOP PublishingVersion
- 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/abce6eAcceptance date
2020-11-27Publication date
2020-12-30Copyright date
2020ISSN
0953-8984eISSN
1361-648XPublisher version
Language
- en