Abstract In the present work, we investigate the isothermal annealing process of Cu64Zr36 metallic glass (MG) by means of molecular dynamics (MD) simulations, and characterize the compression properties under different temperatures and compressive rates. The pair distribution functions, the bond-orientational order, and the cluster-type index method are modeled and analyzed to characterize changes in the structure. Results of the modeling and analysis reveal that the MgZn2-type Laves, MgCu2-type Laves and five-fold local symmetry structures can be formed during the isothermal holding at 950 K. Study on the compression properties shows that at a fixed strain rate, the yield strength and yield drop all increase with decreasing temperature. At a fixed temperature, however, the increase of the strain rate leads to a noticeable increase in the yield strength at 600 K, but has little effect on yield strength at 10 K. Moreover, the modeling and analysis of the structure at a temperature of 10 K and strain-rate of 5 × 107 s−1 demonstrate that the order-disorder transformation initiates the shear band.

中文翻译：

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基于分子动力学模拟的退火 Cu64Zr36 金属玻璃的变形行为

摘要 在目前的工作中，我们通过分子动力学 (MD) 模拟研究了 Cu64Zr36 金属玻璃 (MG) 的等温退火过程，并表征了不同温度和压缩率下的压缩性能。对分布函数、键取向顺序和簇型指数方法进行建模和分析，以表征结构的变化。建模和分析结果表明，在 950 K 等温保持过程中可以形成 MgZn2 型 Laves、MgCu2 型 Laves 和五重局部对称结构。 压缩性能研究表明，在固定应变率下，屈服强度和屈服下降都随着温度的降低而增加。但在固定温度下，