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First-principles calculations to explore the structural stability, elastic, thermal, and opto-electronic properties of Mg-Cu-Y ternary compounds.

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  • Additional Information
    • Source:
      Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE; PubMed not MEDLINE
    • Publication Information:
      Original Publication: London : Nature Publishing Group, copyright 2011-
    • Abstract:
      Ab-initio research has been used in this work to investigate the structural stability, elastic, electronic, thermal, and optical properties of Mg-Cu-Y compounds. The Mg-Cu-Y compounds' thermodynamic stability is guaranteed by their negative cohesive energy (Ecoh) and formation enthalpy ([Formula: see text]), with the MgCu4Y phase having the Ecoh of - 4.464 eV/atom and [Formula: see text] of - 0.187 eV/atom. The determined elastic constants validate the mechanical stability of the Mg-Cu-Y compounds under research by meeting Born's stability requirements. High resistance to axial tensile/compressive deformation and shear deformation is further guaranteed by the MgCu4Y phase's greater Young's and shear moduli compared to other ternary phases. In addition, the calculated electronic bonding information indicates that the d-band center of Cu atoms contributes significantly to the bonding energy and mechanical properties of their compounds. Moreover, in the Mg-Cu-Y ternary compounds, the relatively low magnesium content and shorter weighted average bond lengths contribute to the higher modulus observed in Mg2Cu9Y and MgCu4Y phases. In addition, the Mg2Cu9Y phase has the melting point of 1699.26 K. The MgCu4Y phase exhibits a relatively high minimum thermal conductivity in all the Mg-Cu-Y ternary compounds, measuring 1.03 W m-1K-1, whereas the MgCu2Y2 phase has a comparatively low value of 0.56 W m-1K-1. Lastly, the Mg2Cu9Y phase exhibits optical conductivity at a wavelength of approximately 2163 nm, with a value of approximately 37.5 1/fs.
      (© 2025. The Author(s).)
    • Abstract:
      Declarations. Competing interests: The authors all declare that there are no known conflicts of interest.
    • References:
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      Science. 2011 Mar 25;331(6024):1583-6. (PMID: 21436448)
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    • Grant Information:
      CSTB2023YSZX-JCX0006 Chongqing Special Project for Science and Technology Innovation of China; U2167213 National Natural Science Foundation of China; 2024A221787 Jinhua Science and Technology Program of China; 2024A111783 Jinhua Science and Technology Program of China; ZJ2025162 Preferentially Funded Postdoctoral Research Project of Zhejiang Province
    • Contributed Indexing:
      Keywords: Elastic properties; Electronic properties; First-principles calculations; Magnesium alloys; Mg-Cu-Y ternary compounds; Optical properties
    • Publication Date:
      Date Created: 20251230 Latest Revision: 20260427
    • Publication Date:
      20260427
    • Accession Number:
      PMC12749068
    • Accession Number:
      10.1038/s41598-025-28550-0
    • Accession Number:
      41462413