Issue 20, 2022

Predicted stable electrides in Mg–Al systems under high pressure

Abstract

Magnesium and aluminum, as adjacent light metal elements, have difficulty forming stable stoichiometric compounds under ambient conditions. In this work, using evolutionary ab initio structural prediction approaches, we have systematically explored the entire compositional space to identify possible stoichiometries of Mg–Al compounds at pressures of up to 100 GPa. Here, three compounds, Mg3Al, MgAl and MgAl3, are predicted to be thermodynamically stable at certain pressure conditions. In particular, we discovered that these newly found compounds are essentially electrides with excess electrons confined in the interstitial voids, which is attributed to the 3p orbitals of the two nearest-neighbor Al atoms overlapping under high pressure. This work will provide an avenue for further experimental study of the new structures of Mg–Al systems, and will also have far-reaching implications on the understanding of materials chemistry under high pressure.

Graphical abstract: Predicted stable electrides in Mg–Al systems under high pressure

Supplementary files

Article information

Article type
Paper
Submitted
28 Feb 2022
Accepted
11 Apr 2022
First published
29 Apr 2022

Phys. Chem. Chem. Phys., 2022,24, 12260-12266

Predicted stable electrides in Mg–Al systems under high pressure

C. Li, W. Li, X. Zhang, L. Du and H. W. Sheng, Phys. Chem. Chem. Phys., 2022, 24, 12260 DOI: 10.1039/D2CP00981A

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