Atomic density functional and diagram of structures in the phase field crystal model
- Authors: Ankudinov V.E.1, Galenko P.K.2,3, Kropotin N.V.1, Krivilyov M.D.1
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Affiliations:
- Udmurt State University
- Ural Federal University
- Physikalisch-Astronomische Fakultät
- Issue: Vol 122, No 2 (2016)
- Pages: 298-309
- Section: Solids and Liquids
- URL: https://journals.rcsi.science/1063-7761/article/view/189785
- DOI: https://doi.org/10.1134/S1063776116020011
- ID: 189785
Cite item
Abstract
The phase field crystal model provides a continual description of the atomic density over the diffusion time of reactions. We consider a homogeneous structure (liquid) and a perfect periodic crystal, which are constructed from the one-mode approximation of the phase field crystal model. A diagram of 2D structures is constructed from the analytic solutions of the model using atomic density functionals. The diagram predicts equilibrium atomic configurations for transitions from the metastable state and includes the domains of existence of homogeneous, triangular, and striped structures corresponding to a liquid, a body-centered cubic crystal, and a longitudinal cross section of cylindrical tubes. The method developed here is employed for constructing the diagram for the homogeneous liquid phase and the body-centered iron lattice. The expression for the free energy is derived analytically from density functional theory. The specific features of approximating the phase field crystal model are compared with the approximations and conclusions of the weak crystallization and 2D melting theories.
About the authors
V. E. Ankudinov
Udmurt State University
Author for correspondence.
Email: vladimir@ankudinov.org
Russian Federation, Izhevsk, 426034
P. K. Galenko
Ural Federal University; Physikalisch-Astronomische Fakultät
Email: vladimir@ankudinov.org
Russian Federation, Yekaterinburg, 620002; Jena, D-07743
N. V. Kropotin
Udmurt State University
Email: vladimir@ankudinov.org
Russian Federation, Izhevsk, 426034
M. D. Krivilyov
Udmurt State University
Email: vladimir@ankudinov.org
Russian Federation, Izhevsk, 426034