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First-principles molecular dynamics simulation of liquid Mg3Bi2

De Wijs, Gilles A.
Pastore, G.
Van der Lugt, W.
Published in Journal of Physics. Condensed Matter. 1996, vol. 8, no. 12, p. 1879-1896
Abstract The liquid Mg - Bi system exhibits strong compound formation at the `octet' composition. We present results of first-principles molecular dynamics simulations of this alloy system at different compositions: the pure Mg and Bi liquid components, the stoichiometric liquid, and a Mg-rich composition. For the pure liquids, our results are in excellent agreement with experimental diffraction data. For, a significant modification of the characteristics of the local ordering is found w.r.t. the crystalline -phase: the ordering in the liquid is much more ionic. This structural modification is consistent with the structure of the superionic -phase, that was reported recently by Barnes et al 1994 J. Phys.: Condens. Matter 6 L467. Our simulations cannot reproduce the `reverse' metal - nonmetal transition observed upon melting, the computed conductivity being much larger than found in experiments. Instead, for the Mg-rich alloy, the calculated conductivity approaches closely to the experimental value.
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Research group Groupe Weber
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DE WIJS, Gilles A. et al. First-principles molecular dynamics simulation of liquid Mg3Bi2. In: Journal of Physics. Condensed Matter, 1996, vol. 8, n° 12, p. 1879-1896. https://archive-ouverte.unige.ch/unige:2815

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Deposited on : 2009-09-21

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