The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor

Lin, Xiaohang; Song, Lin; Shao, Anchen; Hua, Minghao; Li, Hui; Tian, Xuelei

doi:10.3390/met11111799

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The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor

by

Xiaohang Lin

^1,*

,

Lin Song

^1,2,

Anchen Shao

¹,

Minghao Hua

¹,

Hui Li

^1,* and

Xuelei Tian

^1,*

¹

Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, School of Materials Science and Engineering, Shandong University, Jinan 250061, China

²

Shandong Laboratory of Yantai Advanced Materials and Green Manufacture, Yantai 264000, China

^*

Authors to whom correspondence should be addressed.

Metals 2021, 11(11), 1799; https://doi.org/10.3390/met11111799

Submission received: 8 September 2021 / Revised: 21 October 2021 / Accepted: 3 November 2021 / Published: 9 November 2021

(This article belongs to the Special Issue Modeling and Simulation of Solidification and Casting)

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Abstract

In the present work, the Wulff cluster model—which has been proven to successfully describe pure metals, homogeneous alloys, and eutectic alloys—has been extended to complex binary Al₈₀Ti₂₀ alloys, containing intermetallic compounds. In our model, the most probable structure in metallic melts should have the shape determined by Wulff construction within the crystal structure inside, and the cluster’s size could be measured by pair distribution function. For Al₈₀Ti₂₀ binary alloy, three different types of clusters (Al cluster, Al₃Ti cluster, and Ti cluster) were proposed. Their contributions in XRD results are investigated by a comparison with the partial XRD pattern. Ti–Ti and Al–Ti partial structural factors are completely contributed by a pure Ti cluster and an Al₃Ti cluster, respectively. Al–Al partial structural factor is contributed not only by a pure Al cluster but is also related to part of the Al₃Ti cluster. The simulated XRD curve shows a good agreement with the experimental partial I(θ), including the peak position, width, and relative intensity.

Keywords: Al–Ti alloy; melt; intermetallic compound; Wulff cluster model; DFT

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MDPI and ACS Style

Lin, X.; Song, L.; Shao, A.; Hua, M.; Li, H.; Tian, X. The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor. Metals 2021, 11, 1799. https://doi.org/10.3390/met11111799

AMA Style

Lin X, Song L, Shao A, Hua M, Li H, Tian X. The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor. Metals. 2021; 11(11):1799. https://doi.org/10.3390/met11111799

Chicago/Turabian Style

Lin, Xiaohang, Lin Song, Anchen Shao, Minghao Hua, Hui Li, and Xuelei Tian. 2021. "The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor" Metals 11, no. 11: 1799. https://doi.org/10.3390/met11111799

APA Style

Lin, X., Song, L., Shao, A., Hua, M., Li, H., & Tian, X. (2021). The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor. Metals, 11(11), 1799. https://doi.org/10.3390/met11111799

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The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor

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