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Shear banding behavior of metallic glasses (MGs) strongly correlates with the microstructural heterogeneity. Understanding how the nucleation and propagation of shear bands governed by the nanoscale structural heterogeneity are crucial for designing high-performance MGs. Herein, we utilized conventional Molecular dynamics (MD) and swap Monte Carlo (SMC) simulations to construct two phases of CuZr metallic glasses: one the soft phase with a high cooling rate about 1013 K/s, and the other one the hard phase with a extremely low cooling rate in simulations about 104 K/s. The soft phase is more prone to the plastic deformation due to the poor population of icosahedral clusters; the hard phase is of more icosahedral clusters, promoting shear localization once the shear bands form inside. We found a ductile-to-brittle transition in the soft-and-hard phase ordered MGs with the increment of the hard-region fraction c. Additionally, the strategy of how to order these two phases could strongly affect the mechanical behavior of MGs. Dispersive and isolated hard-regions can enhance the mechanical stability of MGs, delaying the occurrence of shear banding. Instead, surrounding soft regions by hard regions can induce a secondary shear band that formed through the reorientation of plastic zones under constrained deformation, leading to a relatively more delocalized plastic deformation zones. The work unveils that the structural heterogeneity achieved by tuning the topology of soft and hard phase can significantly change the mechanical performance of MGs, and this could guide the design of metallic glasses with controllable structures via architectural ordering strategies.
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Keywords:
- Metallic glasses /
- Order modulation /
- Molecular-dynamics simulations /
- Shear banding
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图 1 不同软硬区序构$ \mathrm Cu_{50}Zr_{50} $MGs的应力-应变曲线, 插图是屈服应力随c的曲线 (a) 硬区位于样品中间的一个球形区域; (b) 硬区位于样品中心的八个分开的球形区域; (c) 软区位于样品中间的一个球形区域; (d) 软区位于样品中心的八个分开的球形区域
Figure 1. Stress-strain curves of the soft-hard regions ordered $ \mathrm Cu_{50}Zr_{50} $ MGs, with the inset showing the c-dependent yield stress. (a) The hard region locating at the center as a spherical shape; (b) The hard region locating at the center as eight spherical zones; (c) The soft region locating at the center as a spherical shape; (d) The soft region locating at the center as eight spherical zones.
图 2 四组序构$ \mathrm Cu_{50}Zr_{50} $金属玻璃中$\langle 0,\ 0,\ 12,\ 0\rangle $和局域五次对称性参数(FFLS)随硬相含量c的变化 (a) $\langle 0,\ 0,\ 12,\ 0\rangle $含量; (b) FFLS含量; (c—f) FFLS分布
Figure 2. Evolution of $\langle 0,\ 0,\ 12,\ 0\rangle $ and the FFLS parameters with c in the ordered $ \mathrm Cu_{50}Zr_{50} $ MGs: (a) $\langle 0,\ 0,\ 12,\ 0\rangle $ clusters; (b) the FFLS parameters; (c–f) the FFLS distribution.
图 3 沿z方向平均的原子非仿射位移量及x-y平面上二十面体团簇空间分布: $ c = 0{\text{%}} $样品, (a) 临界应变$ \gamma_c $前非仿射形变量图, (b) 临界应变$ \gamma_c $后非仿射形变量图, 以及 (c) 二十面体团簇的分布; $ c = 100{\text{%}} $样品, (a) 临界应变$ \gamma_c $前非仿射形变量图, (b) 临界应变$ \gamma_c $后非仿射形变量图, 以及 (c) 二十面体团簇的分布
Figure 3. Spatial distribution of the non-affine displacement field and icosahedral clusters: (a) and (b) $ \mathrm D^2 $ distribution before and after the critical strain at $ c = 0{\text{{\text{%}}}} $, respectively; (d) and (e) $ \mathrm D^2 $ distribution before and after the critical strain at $ c = 100{\text{{\text{%}}}} $, respectively; (c) and (f) the icosahedral cluster distribution at $ c = 0{\text{{\text{%}}}} $ and $ c = 100{\text{{\text{%}}}} $, respectively.
图 4 四组序构样品(c均为$ 90{\text{%}} $)在临界应变前后非仿射位移量的分布 (a—b) Group1临界应变前后, (c—d) Group2临界应变前后, (e—f) Group3临界应变前后, (g—h) Group4临界应变前后分布情况
Figure 4. The two-dimensional $ \mathrm D^2 $ distribution of the ordered MGs with c = 90%: (a–b) distribution before and after $ \gamma_c $ in Group1, (c–d) distribution before and after $ \gamma_c $ in Group2, (e–f) distribution before and after $ \gamma_c $ in Group3, (g–h) distribution before and after $ \gamma_c $ in Group4.
图 5 硬区浓度为$ 90{\text{%}} $样品二次剪切带产生过程中非仿射位移的空间分布情况 (a—d) Group3样品中应变分别为0.336, 0.352, 0.360和0.368时的非仿射形变场; (e—h) Group4样品中应变分别为0.336, 0.352, 0.360和0.368时的非仿射形变场
Figure 5. The two-dimensional $ \mathrm D^2 $ distribution of MGs samples with $ c = 90{\text{%}} $ in the strain range of the secondary shear band: (a–d) strain at 0.336, 0.352, 0.360, and 0.368 for Group3 samples; (e–h) strain at 0.336, 0.352, 0.360, and 0.368 for Group4 samples.
图 6 硬相含量较多的样品中产生一次剪切带和二次剪切带示意图 (a1—a2) 应变较小时软区诱导第一次剪切带产生示意图; (b1—b3) 应变较大时软区诱导第二次剪切带产生示意图; (c1—c2)和 (d1—d3) 分别为硬区较为离散情况下第一次和第二次剪切带产生示意图
Figure 6. Schematic diagrams for the generation of the primary shear band and the secondary shear band: (a1–a2) the emergency of the primary shear band at relative small strains; (b1–b3) the emergency of the secondary shear band at relative large strains; (c1–c2) and (d1–d3) are the emergency of the primary and the sendary shear bands when the hard-phase regions are dispersively distributed, respectively.
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