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|Title: ||Free energy of the bcc–liquid interface and the Wulff shape as predicted by the phase-field crystal model|
|Authors: ||Podmaniczky, Frigyes|
Toth, Gyula I.
|Issue Date: ||2014|
|Publisher: ||© Elsevier|
|Citation: ||PODMANICZKY, F. ... et al., 2014. Free energy of the bcc–liquid interface and the Wulff shape as predicted by the phase-field crystal model. Journal of Crystal Growth, 385, pp.148-153.|
|Abstract: ||The Euler–Lagrange equation of the phase-field crystal (PFC) model has been solved under appropriate
boundary conditions to obtain the equilibrium free energy of the body centered cubic crystal–liquid
interface for 18 orientations at various reduced temperatures in the range EA½0,0:5 . While the
maximum free energy corresponds to the f100g orientation for all E values, the minimum is realized by
the f111g direction for smaller Eðo0:13Þ, and by the f211g orientation for higher E. The predicted
dependence on the reduced temperature is consistent with the respective mean field critical exponent.
The results are fitted with an eight-term Kubic harmonic series, and are used to create stereographic
plots displaying the anisotropy of the interface free energy. We have also derived the corresponding
Wulff shapes that vary with increasing E from sphere to a polyhedral form that differs from the
rhombo-dodecahedron obtained previously by growing a bcc seed until reaching equilibrium with the
|Sponsor: ||This work has been supported by the EU FP7 Collaborative
Project 'EXOMET' (contract no. NMP-LA-2012-280421, co-funded
by ESA), and by the ESA MAP/PECS projects 'MAGNEPHAS III'
(ESTEC Contract No. 4000105034/11/NL/KML) and 'GRADECET'
(ESTEC Contract No. 4000104330/11/NL/KML).|
|Publisher Link: ||https://doi.org/10.1016/j.jcrysgro.2013.01.036|
|Appears in Collections:||Closed Access (Maths)|
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