Chemical-structural coupling in Magnesium-Scandium alloys

You Zhou; Linping Sun; Meiling Ding; Narisu Bao; Xiaoxia Wu; B. Narsu

Results in Physics (Jul 2023)

Chemical-structural coupling in Magnesium-Scandium alloys

You Zhou,
Linping Sun,
Meiling Ding,
Narisu Bao,
Xiaoxia Wu,
B. Narsu

Affiliations

You Zhou: Modern Physics Research Center, College of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot, China; Materials Theory Group, Inner Mongolia Key Lab of Physics and Chemistry of Functional Materials, Hohhot, China
Linping Sun: Modern Physics Research Center, College of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot, China; Materials Theory Group, Inner Mongolia Key Lab of Physics and Chemistry of Functional Materials, Hohhot, China
Meiling Ding: Modern Physics Research Center, College of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot, China
Narisu Bao: Modern Physics Research Center, College of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot, China
Xiaoxia Wu: Modern Physics Research Center, College of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot, China
B. Narsu: Modern Physics Research Center, College of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot, China; Materials Theory Group, Inner Mongolia Key Lab of Physics and Chemistry of Functional Materials, Hohhot, China; Normal School for Nationalities, Qinghai Normal University, 38 Wusi West Road, Xining 810016, China; Corresponding author at: Modern Physics Research Center, College of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot, China.

Journal volume & issue: Vol. 50
p. 106582

Abstract

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The chemical ordering and its effect on structure and elastic properties of Mg1-xScx alloys are studied by ab initio method. The MgSc alloys show strong chemical long range ordering tendency as the Sc concentration increase. The predicted martensitic phase of fully disordered alloy is hcp when the transformation occurs through the Burgers path. Chemical long range ordering could lead to a lattice distortion and results in a low symmetric orthorhombic martensitic phase, namely, there is a chemical-structural coupling in MgSc alloys. The chemical long range ordering also has strong hardening effect, the single crystalline elastic moduli C′, C44, Young’s modulus and Shear modulus are increased by 12.6%, 4.2%, 4.4% and 5% for Mg80Sc20 alloy, respectively. Electronic structure analysis showed that the additional s-d and p-d hybridization between near neighboring Mg and Sc ions in ordered phase is accounting for the elastic hardening and chemical-structural coupling in MgSc alloys.

Published in Results in Physics

ISSN: 2211-3797 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Physics
Website: http://www.journals.elsevier.com/results-in-physics/

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