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1 Computational Methods in Science and Technology

1 2024

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Determination of Elastic Moduli of the r −12 Soft Disk Crystal by the Minimum Image Method

Tretiakov Konstantin V., Wojciechowski Krzysztof W.

Computational Methods in Science and Technology

2024

Vol. 30, No. 1-2

11--16

Elastic moduli of soft disk crystals close to the melting point have been evaluated by Monte Carlo simulations. The inverse-power potential has been used to model the interactions between particles. In calculations of the elastic moduli by the Parrinello-Rahman formalism, the long-range interactions between atoms have been taken into account using the minimum image method. The study shows that for systems consisting of around a hundred particles there are differences between the values of the elastic moduli obtained by the calculations using the minimum image method and those coming from the traditional approach. It has been found that the elastic moduli obtained by the simulations using the minimum image method even for as small as a hundred-particle systems are very close to these values at the thermodynamic limit N → ∞.