The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first relaxed near the glass transition temperature, and then rapidly cooled deep into the glass phase. It was found that glasses prepared at higher annealing temperatures are relocated to higher energy states and their average glass structure remains more disordered, as reflected in the shape of the pair correlation function. The results of mechanical testing demonstrate that both the shear modulus and yielding peak increase significantly when the annealing temperature approaches $T_g$ from above. Moreover, the shear modulus becomes a strong function of strain rate only for samples equilibrated at sufficiently high temperatures. Based on the spatial distribution of nonaffine displacements, we show that the deformation mode changes from brittle to ductile upon increasing annealing temperature. These results can be useful for the design and optimization of the fabrication processes of bulk glassy alloys with improved plasticity.

中文翻译：

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热历程对非晶合金原子结构和力学性能的影响

使用分子动力学模拟检查热处理对金属玻璃的势能、原子结构和机械性能的影响。我们研究了三维二元混合物，它首先在玻璃化转变温度附近松弛，然后迅速冷却到玻璃相深处。发现在较高退火温度下制备的玻璃重新定位到较高能态，并且它们的平均玻璃结构保持更无序，如对相关函数的形状所反映。力学测试结果表明，当退火温度从上方接近$T_g$时，剪切模量和屈服峰均显着增加。而且，只有在足够高的温度下平衡的样品，剪切模量才成为应变率的强函数。基于非仿射位移的空间分布，我们表明随着退火温度的升高，变形模式从脆性变为韧性。这些结果可用于设计和优化具有改进塑性的块状玻璃合金的制造工艺。