Scholarlink

<p>Using first principles, the Mg<sub>80</sub>Ni<sub>10</sub>Nd<sub>10</sub> metallic glass structure and its mechanics were investigated. We combined density functional theory (DFT) and ab initio molecular dynamics processing. In the melt, a quenched amorphous phase was observed, which was confirmed by normal pressure. Using the Birch–Murnaghan equation-of-state, we obtained a bulk modulus of ~ 65 GPa. It also shows that it is highly stiff and has good structural integrity. The elastic continuous analysis is well within Born’s criteria, indicating isotropy in elasticity; its good ductility (B/G ≈ 2.1) is equally commendable. Vibrational spectra in the visible UV (3–6&#xa0;eV) were not just absorbed as visible–UV. Still, it also has near-infrared (k ≈ 0) transparency and has been further shown to have potential as a UV-blocking and anti-reflective film. Furthermore, the electronic density-of-states and band-structure data suggest a semi-metallic structure resulting from the hybridization of Mg-sp, Ni-3d, and Nd-4f orbitals, with a high conductivity and a work function of ~ 4.0&#xa0;eV. Certainly, Mg<sub>80</sub>Ni<sub>10</sub>Nd<sub>10</sub> is an applicable amorphous alloy for advanced electronic applications, such as optoelectronics, thermal insulation, and shielding films, as it offers mechanical properties, optical flexibility, and electronic compatibility.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Mechanically robust and optically active Mg80Ni10Nd10 metallic glass: first-principles evidence for next-generation optical coatings

  • 期刊论文

  • 发表日期：

    2025年12月12日

查看全文
  • Diksha Maurya,
  • Brijesh K. Pandey,
  • Abhay P. Srivastava

摘要

Using first principles, the Mg80Ni10Nd10 metallic glass structure and its mechanics were investigated. We combined density functional theory (DFT) and ab initio molecular dynamics processing. In the melt, a quenched amorphous phase was observed, which was confirmed by normal pressure. Using the Birch–Murnaghan equation-of-state, we obtained a bulk modulus of ~ 65 GPa. It also shows that it is highly stiff and has good structural integrity. The elastic continuous analysis is well within Born’s criteria, indicating isotropy in elasticity; its good ductility (B/G ≈ 2.1) is equally commendable. Vibrational spectra in the visible UV (3–6 eV) were not just absorbed as visible–UV. Still, it also has near-infrared (k ≈ 0) transparency and has been further shown to have potential as a UV-blocking and anti-reflective film. Furthermore, the electronic density-of-states and band-structure data suggest a semi-metallic structure resulting from the hybridization of Mg-sp, Ni-3d, and Nd-4f orbitals, with a high conductivity and a work function of ~ 4.0 eV. Certainly, Mg80Ni10Nd10 is an applicable amorphous alloy for advanced electronic applications, such as optoelectronics, thermal insulation, and shielding films, as it offers mechanical properties, optical flexibility, and electronic compatibility.