First-principles molecular dynamics simulation of liquid Mg3Bi2

De Wijs, Gilles A.; Pastore, G.; Selloni, Annabella; Van der Lugt, W.

doi:10.1088/0953-8984/8/12/004

Scientific article

English

First-principles molecular dynamics simulation of liquid Mg3Bi2

Contributors

De Wijs, Gilles A.; Pastore, G.; Selloni, Annabella; Van der Lugt, W.

Published in

Journal of physics. Condensed matter, vol. 8, no. 12, p. 1879-1896

Publication date

1996

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.

UNIGE affiliation entities

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

UNIGE research groups

Groupe Weber

Citation (ISO format)

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

Article (Published version)

Identifiers

PID : unige:2815
DOI : 10.1088/0953-8984/8/12/004

Additional URL for this publication

http://www.iop.org/EJ/article/0953-8984/8/12/004/c61203.pdf

Journal ISSN

0953-8984

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29/10/2024 12:02:36

First-principles molecular dynamics simulation of liquid Mg3Bi2

Contributors

Published in

Publication date

Abstract

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

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Identifiers

Additional URL for this publication

Journal ISSN

Technical informations

Creation

First validation

Update

Status update

Last indexation