First-principles molecular dynamics simulation of liquid Mg3Bi2

G. A. De Wijs, G. Pastore, A. Selloni, W. Van Der Lugt

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The liquid Mg-Bi system exhibits strong compound formation at the 'octet' composition (Mg3Bi2). 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 (Mg62Bi28). For the pure liquids, our results are in excellent agreement with experimental diffraction data. For Mg3Bi2, a significant modification of the characteristics of the local ordering is found w.r.t. the crystalline α-phase: the ordering in the liquid is much more ionic. This structural modification is consistent with the structure of the superionic β-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 that found in experiments. Instead, for the Mg-rich Mg62Bi28 alloy, the calculated conductivity approaches closely to the experimental value.

Original languageEnglish (US)
Pages (from-to)1879-1896
Number of pages18
JournalJournal of Physics Condensed Matter
Issue number12
StatePublished - Mar 18 1996
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics


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