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Bharadwaj AS, Singh Y. Fluid-solid transition in simple systems using density functional theory. J Chem Phys. 2015;143(12):124503doi: 10.1063/1.4931376.
Bharadwaj, A. S., & Singh, Y. (2015). Fluid-solid transition in simple systems using density functional theory. The Journal of chemical physics, 143(12), 124503. https://doi.org/10.1063/1.4931376
Bharadwaj, Atul S, and Singh, Yashwant. "Fluid-solid transition in simple systems using density functional theory." The Journal of chemical physics vol. 143,12 (2015): 124503. doi: https://doi.org/10.1063/1.4931376
Bharadwaj AS, Singh Y. Fluid-solid transition in simple systems using density functional theory. J Chem Phys. 2015 Sep 28;143(12):124503. doi: 10.1063/1.4931376. PMID: 26429020.
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J Chem Phys. 2015 Sep 28;143(12):124503. doi: 10.1063/1.4931376.

Fluid-solid transition in simple systems using density functional theory.

The Journal of chemical physics

Atul S Bharadwaj, Yashwant Singh

Affiliations

  1. Department of Physics, Banaras Hindu University, Varanasi-221 005, India.

PMID: 26429020 DOI: 10.1063/1.4931376

Abstract

A free energy functional for a crystal which contains both the symmetry-conserved and symmetry-broken parts of the direct pair correlation function has been used to investigate the fluid-solid transition in systems interacting via purely repulsive Weeks-Chandler-Anderson Lennard-Jones potential and the full Lennard-Jones potential. The results found for freezing parameters for the fluid-face centred cubic crystal transition are in very good agreement with simulation results. It is shown that although the contribution made by the symmetry broken part to the grand thermodynamic potential at the freezing point is small compared to that of the symmetry conserving part, its role is crucial in stabilizing the crystalline structure and on values of the freezing parameters.

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