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Solidification of 2D simple monatomic system: molecular dynamics simulations

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Abstract

Solidification of the melted two-dimensional square lattice structure forming system is studied using molecular dynamics simulations. The initial model of 6400 atoms interacting via the square potential proposed by Rechstmann et al. (Phys. Rev. E, 73:011406, 2006) is cooled down from the melt at two different cooling rates. The research reveals the differences in the evolution of structure and thermodynamics of the system upon cooling from the melt. At the cooling rate of \({10}^{-7}\) per MD step, the phase transition temperature is found to be \({T}_{C}=0.50\), while it is \({T}_{g}=0.43\) at the cooling rate of \({10}^{-5}\) per MD step. Atomic mechanism of solidification of the system is analyzed via studying of the occurrence and growth of solid-like atoms upon cooling from the melt. Three characteristic temperatures of solidification are proposed. There is an evidence of the first-order phase transition behavior of the crystallization of the 2D melt.

Graphical abstract

T/TX dependence of the fraction of solid-like atoms (NS is the number of solid-like atoms, N is the total number of atoms in the system, T is temperature, TX is equal to Tg = 0.43 or TC = 0.50 depending on the cooling rate)

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Data availability statement

The data supporting to this study’s findings cannot be openly available due to the rules of the funding foundation and are available from the corresponding author upon request.

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Acknowledgements

This research is funded by Vietnam National University HoChiMinh City (VNU-HCM) under grant number VL2020-20-01.

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Authors and Affiliations

  1. Laboratory of Computational Physics, Faculty of Applied Science, Ho Chi Minh City University of Technology (HCMUT), 268 Ly Thuong Kiet Street, District 10, Ho Chi Minh City, Vietnam

    Nguyen To Nga & Vo Van Hoang

  2. Vietnam National University Ho Chi Minh City, Linh Trung Ward, Thu Duc District, Ho Chi Minh City, Vietnam

    Nguyen To Nga & Vo Van Hoang

  3. PetroVietnam University, 762 Cach Mang Thang Tam, Long Toan Ward, Ba Ria City, Ba Ria - Vung Tau Province, Vietnam

    Nguyen To Nga

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  1. Nguyen To Nga
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This article is written by NTN (PhD student) based on the idea and supervision of Prof. VVH.

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Correspondence to Nguyen To Nga.

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Nga, N.T., Van Hoang, V. Solidification of 2D simple monatomic system: molecular dynamics simulations. Eur. Phys. J. B 96, 82 (2023). https://doi.org/10.1140/epjb/s10051-023-00554-7

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