He, Q, Wang, J, Song, W, He, Y, Ren, X, Guo, J and Yang, Q (2024) Novel insights into heterogeneous nucleation interface properties between La2O3 and γ-TiAl: First-principles calculations. Materials Today Communications, 41.

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Abstract

The refinement effect of the rare earth oxide La2O3 on γ-TiAl by first-principles method was investigated in this study. The mismatch between different low-index interfaces of La2O3 and γ-TiAl was calculated, and the interface with the smallest mismatch was selected to construct the La2O3/γ-TiAl interface. The stability and electronic structure of the interface were assessed, and the efficacy of La2O3 as a heterogeneous nucleation core for γ-TiAl was analyzed. The results reveal that the La2O3 (100)/γ-TiAl(100) interface displays the smallest mismatch, which is 4.36 %. Four La2O3 (100)/γ-TiAl(100) interface models were constructed based on various surface terminations and stacking sequences. Among these models, the O-Al model exhibits the highest interfacial binding energy of 5.062 J/m2, while the O-Ti model demonstrates the lowest interfacial energy of −3.300 J/m2. The primary bond type in the interface models is ionic bonding. Therefore, from the geometric and energetic aspects of the interface structure, it can be inferred that La2O3 can act as a heterogeneous nucleation core for refining the γ-TiAl phase, with a preference for forming O-Ti type heterogeneous nucleation interfaces.

Item Type:	Article
Uncontrolled Keywords:	40 Engineering; 4016 Materials Engineering; 34 Chemical Sciences; 3403 Macromolecular and materials chemistry; 4016 Materials engineering; 4018 Nanotechnology
Subjects:	T Technology > TA Engineering (General). Civil engineering (General)
Divisions:	Engineering
Publisher:	Elsevier
SWORD Depositor:	A Symplectic
Date Deposited:	16 Apr 2025 09:10
Last Modified:	16 Apr 2025 09:15
DOI or ID number:	10.1016/j.mtcomm.2024.110292
URI:	https://researchonline.ljmu.ac.uk/id/eprint/26200

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