Influence of computational domain size on the pattern formation of the phase field crystals

International Conference "Structural and Phase Transformations in Materials: Theory, Computer Modelling and Experiment"

材料科学;计算机科学

Starodumov, Ilya^1 ; Galenko, Peter^2 ; Alexandrov, Dmitri^1 ; Kropotin, Nikolai^3

Laboratory of Multi-Scale Mathematical Modelling, Department of Theoretical and Mathematical Physics, Ural Federal University, Ekaterinburg

620000, Russia^1

Friedrich Schiller University, Jena

D-07743, Germany^2

MKM Ltd., Ilfata Zakirova st. 24, Izhevsk

426000, Russia^3

关键词: Computational domains;    Computational materials science;    Crystal patterns;    Crystallization process;    Metastable crystals;    Metastable phase;    Pattern formation;    Phase-field crystals;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/192/1/012008/pdf
DOI  :  10.1088/1757-899X/192/1/012008

来源: IOP

【 摘 要 】

Modeling of crystallization process by the phase field crystal method (PFC) represents one of the important directions of modern computational materials science. This method makes it possible to research the formation of stable or metastable crystal structures. In this paper, we study the effect of computational domain size on the crystal pattern formation obtained as a result of computer simulation by the PFC method. In the current report, we show that if the size of a computational domain is changed, the result of modeling may be a structure in metastable phase instead of pure stable state. The authors present a possible theoretical justification for the observed effect and provide explanations on the possible modification of the PFC method to account for this phenomenon.