Structural Evolution and Stability of the δ′/θ′/δ′ Composite Precipitate in Al-Li Alloys: A First-Principles Study

doi:10.11900/0412.1961.2021.00087

Acta Metall Sin

2022, Vol. 58

Issue (10): 1325-1333 DOI: 10.11900/0412.1961.2021.00087

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Structural Evolution and Stability of the δ′/θ′/δ′ Composite Precipitate in Al-Li Alloys: A First-Principles Study

WANG Shuo¹, WANG Junsheng¹^,²(

)

^1.School of Materials, Beijing Institute of Technology, Beijing 100081, China
^2.Advanced Research Institute for Multidisciplinary Science, Beijing Institute of Technology, Beijing 100081, China

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WANG Shuo, WANG Junsheng. Structural Evolution and Stability of the δ′/θ′/δ′ Composite Precipitate in Al-Li Alloys: A First-Principles Study. Acta Metall Sin, 2022, 58(10): 1325-1333.

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Abstract

To obtain the stable interfacial structures of a δ'/θ'/δ' nanocomposite precipitate in Al-Li alloys, the formation enthalpy, interfacial energy, cleavage work, and ideal cleavage strength are calculated for all constructed interface structures at different growth stages. Thus, the results indicate that the δ'/θ'/δ' adopts an anti-phase a /2[110] interfacial structure when the θ' phase contains an odd number of Cu layers; conversely, it adopts an in-phase #2 interfacial structure. As θ' increases, these two structures transform by slipping a /2 along the [110] direction. Simultaneously, the heterogeneous nucleation of δ' achieves the stable δ'/θ' interfacial structure spontaneously. Under Rose's fracture model, this stable interfacial structure also possesses the highest bonding strength and the largest ideal cleavage strength. Finally, the crystal orbital Hamilton population and bond length analyses reveal the relation between the electronic bonding and structural stability. It is shown that the inter Al—Al interactions significantly influence the structural stability, which mainly originated from the 3p—3p orbital-pair contributions.

Key words: Al-Li alloy composite precipitate interfacial energy ideal strength electronic structure first-principles calculation

Received: 26 February 2021

ZTFLH:

TG146.2

Fund: National Natural Science Foundation of China(52073030)

About author: WANG Junsheng, professor, Tel: (010)68915043, E-mail: junsheng.wang@bit.edu.cn

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https://www.ams.org.cn/EN/10.11900/0412.1961.2021.00087 OR https://www.ams.org.cn/EN/Y2022/V58/I10/1325

Fig.1 Schematics of anti-phase (a) and in-phase (b) in the δ'/θ'/δ' composite precipitate, and two kinds of in-phase interfacial structures (c) (The arrows are used to assist in showing the relationship for the opposite δ' phases)

Fig.2 Calculated formation enthalpies (ΔH) of the composite precipitate δ'/θ'/δ' containing different Cu layers with in-phase #1 and in-phase #2 two interfacial structures

Fig.3 Schematics showing the transformation of the composite precipitate δ'/θ'/δ' from in-phase #2 (a) to anti-phase a /2[010] (b) and to anti-phase a /2[110] (c), and the atomic structure of the δ' phase during the transformation (d)

Fig.4 Surface free energy evolution of the δ'/θ'/δ' composite precipitate slipping from in-phase #2 to anti-phase (a), and the corresponding activ-ation energy (E_activation) along slipping path (b)

Fig.5 ΔH of δ'/θ'/δ' composite precipitate containing 2 and 3 Cu-layers with different relationships for the opposite δ'

Fig.6 Schematics how solving for interfacial energy of θ'/δ' interfacial structures, the interfacial structures of θ'/δ' containing vacuum (a), separated θ' (b) and δ' (c) phases with surface

Structure	S / nm²	$γ s u r f a c e θ'$ / (J·m^-2)	$γ s u r f a c e δ'$ / (J·m^-2)	$γ i n t e r f a c e$ / (J·m^-2)
In-phase #2	0.165	1.401	0.894	0.335
Anti-phase a / 2[010]	0.163	1.418	0.894	0.964
Anti-phase a / 2[110]	0.163	1.445	0.846	-0.015

Table 1 Calculated interface area (S), interfacial energy (γ_interface), and relative surface energy (γ_surface) of three cleavage planes with different phase relationships

Fig.7 Bonding energy (E_b)-displacement (d) curves for three θ'/δ' interface structures (a) and corres-ponding cleavage stress variation curves (b)

Table 2 Critical spacing (d_ic), cleavage energy (G_c), and the ideal cleavage stress (σ_ic) for three interfacial structures with different phase relationships evaluated by RGS model under tensile deformation

Fig.8 Schematics of different atomic bonding in three types of θ'/δ' interfaces, including in-phase #2 (a), anti-phase a /2[010] (b), and anti-phase a /2[010] (c)

Table 3 Summaries of the bond lengths of different atomic interactions in three types of θ′/δ′ interfaces

Table 4 Summaries of the integral vales of different atomic interactions based on the crystal orbital Hamilton population (-ΙCOHP) analyses for three types of θ'/δ' interfaces

Fig.9 Different orbital-pair contributions to the total Al¹—Al² (a) and Li¹—Al³(b) interactions based on the crystal orbital Hamilton population analyses for the anti-phase a /2[110] interfacial structure (-pCOHP—project crystal orbital Hamilton population, E_f—Fermi level)

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