Scholarlink

<p>Understanding the relationship between chemical composition, atomic scale structure, and mechanical property remains a fundamental challenge in bulk metallic glasses due to the lack of long-range order. This study systematically investigates this relationship across four compositionally tunable bulk metallic glass systems: Pd<sub><i>x</i></sub>(NiCu<sub>2</sub>)<sub>(80-<i>x</i>)/3</sub>P<sub>20</sub>, Zr<sub><i>x</i></sub>(Al<sub>0.25</sub>Ni<sub>0.25</sub>Cu<sub>0.5</sub>)<sub>100-<i>x</i></sub>, Ti<sub>41</sub>Zr<sub>25</sub>Be<sub>34-<i>x</i></sub>Ni<sub><i>x</i></sub>, and Ti<sub>41</sub>Zr<sub>25</sub>Be<sub>34-<i>x</i></sub>Cu<sub><i>x</i></sub>. A combined approach of experimental nanoindentation and molecular dynamics simulations is employed. Nanoindentation reveals a strong composition-dependent mechanical response: hardness and elastic modulus reduce monotonically with increasing Pd or Zr content in the Pd- and Zr-based systems, while a non-monotonic dependence is observed with rising Ni content in the Ti–Zr–Be–Ni system, and a monotonic decrease is found with rising Cu content in the Ti–Zr–Be–Cu system. X-ray diffraction analysis, using the diatomic gas model, shows that these mechanical trends inversely correlate with the average atomic spacing (<i>d</i>/K) consistently across all four investigated systems. To elucidate the atomistic origin of this correlation, molecular dynamics simulations were performed on the Zr-based system. The simulations reveal that increasing Zr content enlarges the nearest-neighbor distance, increases free volume fraction, and reduces atomic packing efficiency, as evidenced by radial distribution functions. These structural changes enable the activation of shear transformation zones, thereby reducing hardness and elastic modulus. This work demonstrates a consistent structure–property correlation across the investigated bulk metallic glasses by linking composition-dependent atomic packing to nanoscale mechanical behavior, providing valuable insights for designing bulk metallic glasses with tailored mechanical properties.</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

Relationship between chemical composition, nanoindentation, and structure of bulk metallic glasses

  • 期刊论文

  • 发表日期：

    2026年7月17日

查看全文
  • Yingwei Chen,
  • Ling Shao,
  • Wanwu Ding,
  • Xu Zhang,
  • Siyu Liu,
  • Yu Wang,
  • Yingyao Yang,
  • Xinyue Xie,
  • Yaqi Huang,
  • Na Xue,
  • Weiwei Li,
  • Liu Zhu,
  • Jiankang Huang

摘要

Understanding the relationship between chemical composition, atomic scale structure, and mechanical property remains a fundamental challenge in bulk metallic glasses due to the lack of long-range order. This study systematically investigates this relationship across four compositionally tunable bulk metallic glass systems: Pdx(NiCu2)(80-x)/3P20, Zrx(Al0.25Ni0.25Cu0.5)100-x, Ti41Zr25Be34-xNix, and Ti41Zr25Be34-xCux. A combined approach of experimental nanoindentation and molecular dynamics simulations is employed. Nanoindentation reveals a strong composition-dependent mechanical response: hardness and elastic modulus reduce monotonically with increasing Pd or Zr content in the Pd- and Zr-based systems, while a non-monotonic dependence is observed with rising Ni content in the Ti–Zr–Be–Ni system, and a monotonic decrease is found with rising Cu content in the Ti–Zr–Be–Cu system. X-ray diffraction analysis, using the diatomic gas model, shows that these mechanical trends inversely correlate with the average atomic spacing (d/K) consistently across all four investigated systems. To elucidate the atomistic origin of this correlation, molecular dynamics simulations were performed on the Zr-based system. The simulations reveal that increasing Zr content enlarges the nearest-neighbor distance, increases free volume fraction, and reduces atomic packing efficiency, as evidenced by radial distribution functions. These structural changes enable the activation of shear transformation zones, thereby reducing hardness and elastic modulus. This work demonstrates a consistent structure–property correlation across the investigated bulk metallic glasses by linking composition-dependent atomic packing to nanoscale mechanical behavior, providing valuable insights for designing bulk metallic glasses with tailored mechanical properties.