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Published in: Physics of Metals and Metallography 13/2021

10-09-2021 | THEORY OF METALS

First-Principles Study of Mechanical and Electronic Properties of η and η' Phases Present in 7xxx Alloys

Authors: Yunlong Ma, Ben Lin, Zhengbing Xiao, Yuanchun Huang

Published in: Physics of Metals and Metallography | Issue 13/2021

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Abstract

The η' and η strengthening precipitates in Al–Zn–Mg alloys were investigated by the first principle calculations. Results of the heat of formation and cohesive energy indicates that the model of η′ with \(P{{\bar {6}}}\) and space group of No. 174 is the energy favored model. The structure, elastic constants and electronic properties of the energy favored η′ and η (MgZn2) were compared and discussed. The obtained negative heat of formation and cohesive energy indicates that both η′ and MgZn2 have good alloying ability and structural stability, while MgZn2 particles exhibit a higher structural stability compared to η′, for MgZn2 has a lower density of states (DOS) at the Fermi level, which was verified by the experiments that η′ is not as stable as MgZn2. In addition, the obtained elastic constants Cij of MgZn2 and η′ were calculated, from which were derived the elastic modulus such as bulk modulus (B), shear modulus (G), Poisson ration (ν), Young’s modulus (E), and anisotropy (A) of these two precipitates. It is suggested that MgZn2 is stronger than η' for the higher elastic constants but with a better isotropy. Finally, the electronic density of states of η' and MgZn2, together with their influences to the mechanical performance of Al–Zn–Mg alloys were furtherly discussed.
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Metadata
Title
First-Principles Study of Mechanical and Electronic Properties of η and η' Phases Present in 7xxx Alloys
Authors
Yunlong Ma
Ben Lin
Zhengbing Xiao
Yuanchun Huang
Publication date
10-09-2021
Publisher
Pleiades Publishing
Published in
Physics of Metals and Metallography / Issue 13/2021
Print ISSN: 0031-918X
Electronic ISSN: 1555-6190
DOI
https://doi.org/10.1134/S0031918X20140112

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