First-principles calculations of the mechanical properties of Mg2Si intermetallic via ternary elements doping
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Hai Hu
,
Tinging Liu
,
Zhendong Li
Abstract
Site preference, structural stability and mechanical properties of Mg2Si doped by ternary elements were studied by first-principles calculation. Formation enthalpies show that light element impurity Al and rare earth elements Sc and Y tend to occupy the Mg site, while transition element Cu has a preference for the Si site. Shear modulus to bulk modulus ratio (G/B), Poisson’s ratio ν and Cauchy pressure show that the ductility of Mg2Si is improved for ternary element addition. The introduced parameter of ductility factor D indicates that the enhanced dislocation emission but suppressed micro-crack propagation is the key to enhancing ductility. Electronic structure indicates the brittleness is due to the strong covalent interaction between Mg-2p and Si-3p (Mg-3s and Si-3p/3s). While, with the incorporation of alloying elements, abundant electrons are injected into the matrix Mg2Si. Thereby, the covalent interaction is effectively suppressed and the ductility is improved.
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Research ethics: Not applicable.
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Author contributions: The authors have accepted responsibility for the entire content of this manuscript and approved its submission.
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Competing interests: The authors state no competing interests.
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Research funding: Financial support from Colleges and universities in Jiangsu Province Natural Science Research Projects (NO. 20KJB140002).
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Data availability: Not applicable.
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- News
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Articles in the same Issue
- Frontmatter
- Original Papers
- Polarizabilities and emission cross-sections of lanthanide laser crystals
- Wet-chemical synthesis and luminescence studies of nano-crystalline gadolinium gallium garnet
- Synthesis of carbon nanotube–iron oxide and silver nanocomposites as photocatalyst in removing carcinogenic aromatic dyes
- Influence of annealing temperature on the structure, morphology, optical property and antibacterial response of phytochemicals-assisted synthesized zinc oxide nanoparticles
- Study on the magnetic properties and critical behavior of CoFe2−xAl x O4 (x = 1.0 and 1.2) spinel ferrite
- Experimental study on selected properties and microstructure of pine-based wood ceramics
- Muga (Antheraea assamensis) silk electrospun scaffold for biomedical applications
- First-principles calculations of the mechanical properties of Mg2Si intermetallic via ternary elements doping
- Effects of Zr additions and process annealing on mechanical and corrosion properties of AA5383 Al–Mg alloys
- Study on the effect of LuCl3 doping on the characteristics of titanium alloy micro-arc oxidation coatings
- News
- DGM – Deutsche Gesellschaft für Materialkunde
