First-principles study of the Al2Ca/Mg interface

[Display omitted] In this paper, first-principles calculations were employed to explore the interface properties of Al2Ca/Mg. Two types of interface bindings were identified: Al-terminated “OT” and “BT” stackings, and Ca-terminated “HT” stacking. While “OT” and “BT” stackings show similar interface...

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Bibliographic Details
Published in:Computational materials science 2024-09, Vol.244, p.113235, Article 113235
Main Authors: Jin, Shuaishuai, You, Zhiyong, Han, Peide, Jiang, Aoxue, Sun, Chunle, Wang, Libo, Zhang, Teng, Liu, Shilong
Format: Article
Language:English
Subjects:
Age hardening
Al2Ca
Heterogeneous nucleation
Interface energy
Work hardening
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Summary:[Display omitted] In this paper, first-principles calculations were employed to explore the interface properties of Al2Ca/Mg. Two types of interface bindings were identified: Al-terminated “OT” and “BT” stackings, and Ca-terminated “HT” stacking. While “OT” and “BT” stackings show similar interface energy stability, “BT” stacking is more stable based on adhesion energy and differential electron density analysis, whereas “HT” stacking is the least stable. The work-hardening ability of the Al2Ca phase is attributed to the lattice distortion from “HT” stacking. The aging coarsening mechanism transitions from “OT” to “BT” and back to “OT” stacking, driven by Al atom diffusion. Heterogeneous nucleation ability is due to the segregation of Al and Ca atoms at the solid–liquid interface.
ISSN:0927-0256
DOI:10.1016/j.commatsci.2024.113235