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<p>The disordered atomic arrangement of amorphous materials presents fundamental challenges to structural characterization. Similar to how elemental crystals offer basic structure templates for the understanding of crystal lattices, the structure signatures of elemental metallic glasses might also offer insights on how atoms are packed in amorphous systems. Here, we created an elemental metallic glasses database containing 51 elements via ab initio molecular dynamics simulations. By analyzing their structures through various descriptors, we discovered an unexpected correlation between the local 5-fold symmetry and the second peak width in radial distribution function. The correlation, offering a universal structural signature linking local atomic packing to holistic amorphous structure, was found to originate from the bimodal distribution of interatomic distances in the second coordination shell. Guided by this correlation, we successfully prepared Re elemental metallic glass using conventional magnetron sputtering deposition. The structural signature revealed by the elemental metallic glasses will shed new light on the understanding of glassy structure and behaviors.</p>

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A structural signature linking local atomic packing to holistic structure in metallic glasses

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年4月25日

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  • Yitao Sun,
  • Chao Wang,
  • Mingxing Li,
  • Fucheng Li,
  • Maozhi Li,
  • Yanhui Liu,
  • Weihua Wang

摘要

The disordered atomic arrangement of amorphous materials presents fundamental challenges to structural characterization. Similar to how elemental crystals offer basic structure templates for the understanding of crystal lattices, the structure signatures of elemental metallic glasses might also offer insights on how atoms are packed in amorphous systems. Here, we created an elemental metallic glasses database containing 51 elements via ab initio molecular dynamics simulations. By analyzing their structures through various descriptors, we discovered an unexpected correlation between the local 5-fold symmetry and the second peak width in radial distribution function. The correlation, offering a universal structural signature linking local atomic packing to holistic amorphous structure, was found to originate from the bimodal distribution of interatomic distances in the second coordination shell. Guided by this correlation, we successfully prepared Re elemental metallic glass using conventional magnetron sputtering deposition. The structural signature revealed by the elemental metallic glasses will shed new light on the understanding of glassy structure and behaviors.