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首页> 外文期刊>RSC Advances >Investigation of the mechanical properties and local structural evolution of Ti60Zr10Ta15Si15 bulk metallic glass during tensile deformation: a molecular dynamics study
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Investigation of the mechanical properties and local structural evolution of Ti60Zr10Ta15Si15 bulk metallic glass during tensile deformation: a molecular dynamics study

机译：Ti60Zr10Ta15Si15大块金属玻璃拉伸变形过程中的力学性能和局部结构演变研究：分子动力学研究

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Ti60Zr10Ta15Si15 bulkmetallic glass (BMG) has been proven to have potential for use in orthopedicbone fixation devices, and further studies on its structural properties and deformation mechanism under uniaxial tension have been conducted using molecular dynamics (MD) simulations. The Honeycutt-Andersen (HA) index analysis, Voronoi tessellation method and Warren-Cowley short-range order parameter are employed to investigate its structural properties. The results show a high content of icosahedral-like structures, which suggests an amorphous state and a trend for silicon to pair with a metal atom. In its tensile test, the Ti60Zr10Ta15Si15 bulk metallic glass showed good ductility and an estimated Young's modulus of about 93 GPa, which is close to the experimental value. Local strain distribution was used to analyze the deformation mechanism, and the results show that shear bands develop homogeneously, which enhances the plasticity. The Voronoi tessellation analysis and HA index were used to further investigate the plastic/elastic deformation mechanism. The results of the HA analysis show that icosahedral local structures (1551, 1541, 1431) transfer to less dense structures (1422 and 1311), which shows an increase of open volume which can be attributed to the formation of the shear bands. In addition, the Voronoi tessellation analysis also shows a notable change from perfect icosahedra to distorted icosahedra. Further investigation shows the variations of the Voronoi index are mostly the Ti and Si-centered clusters. This suggests that the structures around Ti and Si atoms undergo a severe evolution during the tension process.
机译：Ti60Zr10Ta15Si15大块金属玻璃（BMG）已被证明具有用于骨科骨固定装置的潜力，并且已经通过分子动力学（MD）模拟对其结构性质和在单轴张力下的变形机理进行了进一步研究。采用Honeycutt-Andersen（HA）指数分析，Voronoi镶嵌方法和Warren-Cowley短程有序参数来研究其结构特性。结果显示出高含量的二十面体状结构，这表明非晶态和硅与金属原子配对的趋势。在其拉伸试验中，Ti60Zr10Ta15Si15大块金属玻璃表现出良好的延展性，并且估计的杨氏模量约为93 GPa，接近实验值。利用局部应变分布分析了变形机理，结果表明剪切带均匀发展，可塑性增强。使用Voronoi细分分析和HA指数进一步研究了塑性/弹性变形机理。 HA分析的结果表明，二十面体局部结构（1551、1541、1431）转移到密度较小的结构（1422和1311），这表明开放体积的增加可归因于剪切带的形成。此外，Voronoi细分分析还显示了从完美二十面体到变形二十面体的显着变化。进一步的研究表明，Voronoi指数的变化主要是以Ti和Si为中心的团簇。这表明在拉伸过程中，Ti和Si原子周围的结构发生了严重的演变。

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