The Effect of Alloying Elements on the Structural Stability, and Mechanical and Electronic Properties of Al3Sc: A First-Principles Study.

Dong Chen,Cunjuan Xia,Xiaomin Liu,Mingliang Wang,Yi Wu

doi:10.3390/ma12091539

Dong Chen, Cunjuan Xia + Show 3 more

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https://doi.org/10.3390/ma12091539

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Journal: Materials (Basel, Switzerland)	Publication Date: May 10, 2019
Citations: 9	License type: CC BY 4.0

Affiliation: Shanghai Jiao Tong University

Abstract

The first-principles methods, based on the density function theory, are performed to calculate the properties of pure and doped Al3Sc. The structural stability, and mechanical and electronic properties of L12-Al3Sc1−xMx (M = Zr, Ti, Y, and Li) have been investigated. A negative formation enthalpy for L12-Al3Sc1–xMx indicated that all doped structures were stable, and Al24Sc6Zr2 was found to be the most stable. The elastic constants, elastic moduli and Debye temperatures of Al3Sc, with different doping elements and different doping concentrations, were calculated to explore the influences of doping on the mechanical properties and Debye temperatures of Al3Sc. Furthermore, the calculated results suggested that both Al24Sc6Zr2 and Al24Sc6Ti2 could optimize the mechanical properties. Finally, the electronic properties based on the analyses of densities of states and electron density distributions, have been performed, to explain the underlying mechanisms for the structural and mechanical properties of the L12-Al3Sc1–xMx structures.

Highlights

In the past decades, Al-Sc alloys have attracted great attention, due to higher strength and stiffness, compared with pure Al [1,2]
The results showed that Al3 Sc had
In order to explore the effects of the doped elements (M) on the mechanical properties of Al3 Sc, both, the structural stability and mechanical properties of Al3 Sc with different doping elements and concentrations, in combination with the influence of the higher doping concentration on the electronic properties of Al3 Sc were systematically investigated using the first-principles methods

Summary

Introduction

Al-Sc alloys have attracted great attention, due to higher strength and stiffness, compared with pure Al [1,2]. The behaviors and properties of the alloying elements in Al3 Sc, have been studied by experiments. Fuller et al studied the replacement of Sc by Zr in Al-Sc alloys, and found that the coarsening resistance was increased at higher temperatures [13]. Dalen et al studied the effects of Ti additions on the structural and creep properties of Al-Sc alloys [14]

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