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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. doi: 10.1088/0953-8984/8/12/004 https://archive-ouverte.unige.ch/unige:2815

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Deposited on : 2009-09-21

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