Metallic glasses (MGs) are materials characterized by high performance in terms of their mechanical properties such as excellent elastic behavior and high strength. These famous properties are directly linked to the amorphous structure which is the principal feature behind the absence of atomic order at long range. Nonetheless, MGs usually fail catastrophically by shear localization without showing any synonyms of important plastic deformation under mechanical solicitations and therefore are notoriously brittle, so the reinforcement of MG matrix to form MG-based composite materials is demanded. Molecular dynamics (MD) simulations are of great importance in designing such materials allowing atomic scale insights into the structural-mechanical properties relationship. In this work, we study the effect of adding Ta and W monocrystalline fibers in Ta-MG matrix using MD simulations with the embedded atom method (EAM) to describe the interatomic interactions. In addition, mechanical solicitations have been performed using a tensile test under a strain rate of 10⁷ s⁻¹, the evolutions of stress-strain curves have been compared between four samples (Ta-MG, nanoporous Ta-MG, monocrystalline Ta-reinforced Ta-MG and monocrystalline W-reinforced Ta-MG). Tensile tests have shown that plastic deformations are characterized by the localization of shear bands (SBs) in amorphous zones and the addition of Ta monocrystalline fibers increases the ductility and the toughness of the material and decreases its ultimate tensile stress (UTS); this ductility was found to be a result of the crystal growth inside the glassy matrix triggered by the crystal phase of the fiber. In contrast, the addition of W reinforces the MG matrix and increases the maximum strength and the toughness of the material, this improvement of the mechanical properties was explained by the presence of the heterogeneous interface which behaves as an obstacle to the propagation of SBs.

金属玻璃(MG)是一种在机械性能方面具有高性能的材料，例如优异的弹性行为和高强度。这些著名的特性与无定形结构直接相关，无定形结构是远距离缺乏原子序的主要特征。尽管如此，MGs通常会因剪切局部化而导致灾难性的失效，而在机械诱导下没有显示出任何重要塑性变形的同义词，因此众所周知，MGs很脆，因此需要增强MG基体以形成MG基复合材料。分子动力学(MD)模拟对于设计此类材料非常重要，可以在原子尺度上深入了解结构-机械性能关系。在这项工作中，我们使用嵌入原子方法(EAM) 的MD模拟来研究在 Ta- MG基体中添加 Ta 和 W 单晶纤维的效果，以描述原子间相互作用。此外，在应变速率为 10 ⁷ s ^-1下使用拉伸试验进行了机械诱导，比较了四种样品（Ta- MG、纳米多孔Ta- MG、单晶Ta-增强型）之间应力-应变曲线的演变。Ta- MG和单晶钨增强 Ta- MG）。拉伸试验表明，塑性变形的特征在于非晶区剪切带（SBs）的局部化，Ta单晶纤维的加入增加了材料的延展性和韧性，并降低了其极限拉伸应力（UTS）；发现这种延展性是由纤维的晶相引发的玻璃基体内部晶体生长的结果。相比之下，W 的添加增强了MG基体并增加了材料的最大强度和韧性，机械性能的这种改善可以通过异质界面的存在来解释，该界面表现为SB传播的障碍。