Atomic density functional and diagram of structures in the phase field crystal model
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- 作者：V. E. Ankudinov ; P. K. Galenko…
- 刊名：Journal of Experimental and Theoretical Physics
- 出版年：2016
- 出版时间：February 2016
- 年：2016
- 卷：122
- 期：2
- 页码：298-309
- 全文大小：905 KB
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P. K. Galenko (2) (3)
N. V. Kropotin (1)
M. D. Krivilyov (1)
1. Udmurt State University, Izhevsk, 426034, Russia
2. Ural Federal University, Yekaterinburg, 620002, Russia
3. Physikalisch-Astronomische Fakultät, Friedrich-Schiller-Universität Jena, Jena, D-07743, Germany - 刊物类别：Physics and Astronomy
- 刊物主题：Physics
Elementary Particles and Nuclei
Relativity and Cosmology
Elementary Particles and Quantum Field Theory
Solid State Physics and Spectroscopy
Russian Library of Science - 出版者：MAIK Nauka/Interperiodica distributed exclusively by Springer Science+Business Media LLC.
- ISSN：1090-6509
文摘
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.