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Static structure and dynamics of the liquid Li-Na and Li-Mg alloys

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We present calculations for the static structure and ordering properties of two lithium-based s-p bonded liquid alloys, Li-Na and Li-Mg. Our theoretical approach is based on the neutral pseudoatom method to derive the interatomic pair potentials, and on the modified-hypernetted-chain theory of liquids to obtain the liquid static structure, leading to a whole combination that is free of adjustable parameters. The study is complemented by performing molecular dynamics simulations which, besides checking the theoretical static structural results, also allow a calculation of some dynamical properties. The obtained results are compared with the available experimental data.

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Articles publicats en revistes (Física de la Matèria Condensada)

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Static structure and dynamics of the liquid Li-Na and Li-Mg alloys