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The Effect of Anharmonicities on the Atomic Dynamics: A Molecular Dynamics Study for Liquid Sodium

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Nanosystems behave strongly anharmonically even distinctly below the melting temperature. For such and similar systems the interaction potentials have to be constructed carefully, because the anharmonicities are determined by the potentials and the temperature. The liquid state is particularly suitable for the study of anharmonic effects; In this case all distances between the atoms (ions) are responsible for the properties of the system and this is due to the diffusion processes. For the study of such systems molecular-dynamics calculations are relevant since anharmonicity is treated without approximation. In this article we study the ionic motion in liquid sodium. The mean-square displacements have been investigated for various interaction potentials. It turned out that the diffusion constant is very sensitive to small variations in the potential function.
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Keywords: ANHARMONICITIES; DIFFUSION CONSTANT; LIQUIDS; MOLECULAR DYNAMICS; SODIUM

Document Type: Research Article

Publication date: 01 April 2015

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  • QUANTUM MATTER is a peer-reviewed interdisciplinary journal consolidating research activities in all theoretical, experimental and technological aspects dealing with fundamental structure of matter from cosmology to materials science.
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