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Theoretical investigation on the solid–liquid phase transition of gallium through free energy analysis

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Abstract

Context

Gallium, renowned for its notably low melting point and unique property of becoming liquid at room temperature, is a valuable constituent in phase change materials. In this study, we investigate the solid–liquid phase transition of gallium using the modified embedded atom method (MEAM) potential. It addresses the technique to compute the free energy difference between the solid and liquid without using a reference state. We examine various thermodynamic and dynamic properties, including density, specific heat capacity, diffusivity, and radial distribution functions. We compute the coexistence temperature of the solid–liquid phase transitions of gallium from free energy analysis. This information is crucial for understanding the behavior of the material under different pressure conditions and can be valuable for various applications, such as materials processing and high-pressure studies. The analysis, findings, and insights of the present work will be of great significance to the broad scientific and engineering communities in the field of phase transformation of materials.

Methods

A series of molecular dynamics(MD) simulations were conducted using the LAMMPS software packages. The gallium atoms are modeled using the modified embedded atom method (MEAM) potential. To accurately predict the solid–liquid phase transitions of gallium, we calculated free energy by employing the “constrained λ integration” method, coupled with multiple histogram reweighting (MHR). The solid–liquid coexistence line is determined through the Gibbs–Duhem integration technique.

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Data availability

The data that support the findings of this study are available from the corresponding author upon reasonable request.

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Acknowledgements

We acknowledge the National Institute of Technology Raurkela for providing a computational facility to perform the present work.

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  1. Department of Chemical Engineering, National Institute of Technology Rourkela, Rourkela, 769008, India

    Anuj Debnath & Chandan K. Das

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  1. Anuj Debnath
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The manuscript was written through the contributions of all authors. All authors have approved the final version of the manuscript.

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Correspondence to Chandan K. Das.

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Debnath, A., Das, C.K. Theoretical investigation on the solid–liquid phase transition of gallium through free energy analysis. J Mol Model 30, 111 (2024). https://doi.org/10.1007/s00894-024-05909-0

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