Next Article in Journal
A 3D Printed Ready-Mixed Concrete Power Distribution Substation: Materials and Construction Technology
Previous Article in Journal
HYRON—An Installation to Produce High Purity Hydrogen and Soft Iron Powder from Cellulose Waste
Article Menu
Issue 9 (May-1) cover image

Export Article

Open AccessArticle

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

1
State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, No. 800 Dongchuan Road, Shanghai 200240, China
2
School of Materials Science & Engineering, Shanghai Jiao Tong University, No. 800 Dongchuan Road, Shanghai 200240, China
*
Authors to whom correspondence should be addressed.
Materials 2019, 12(9), 1539; https://doi.org/10.3390/ma12091539
Received: 15 April 2019 / Revised: 5 May 2019 / Accepted: 8 May 2019 / Published: 10 May 2019
(This article belongs to the Section Materials Physics)
  |  
PDF [4090 KB, uploaded 10 May 2019]
  |  

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. View Full-Text
Keywords: ab-initio calculations; structural stability; elastic properties; electronic properties ab-initio calculations; structural stability; elastic properties; electronic properties
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
SciFeed

Share & Cite This Article

MDPI and ACS Style

Chen, D.; Xia, C.; Liu, X.; Wu, Y.; Wang, M. The Effect of Alloying Elements on the Structural Stability, and Mechanical and Electronic Properties of Al3Sc: A First-Principles Study. Materials 2019, 12, 1539.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Materials EISSN 1996-1944 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top