论文标题
NB纳米线的变形行为的原子模拟嵌入NITI形状的内存合金中
Atomistic simulations of the deformation behavior of an Nb nanowire embedded in a NiTi shape memory alloy
论文作者
论文摘要
通过分子动力学模拟研究了嵌入NITI形状记忆合金（SMA）的NB纳米线表现出的纳米线表现出的出色特性的影响。为此，开发和使用了基于第二个最近的邻居修饰的嵌入式原子法（2NN MEAM）的新的NB-NI-TI三元元素间潜力。发现了准线性弹性，细长的滞后和Young模量减少的独特现象的起源，这些模量被发现了预构的纳米纳维尔-SMA复合材料。结果表明，塑性变形在嵌入的NB纳米线中的重要性，并揭示了变形如何促进刚提到的前所未有的现象。提出了一个简单且可直接获得的描述符，以相关并监视Young在预紧过程中的模量演化。此外，我们的模拟表明，可以通过适当的预归结来获得所需的Young模量。
The influence of pre-strain and temperature on the superior properties exhibited by an Nb nanowire embedded in a NiTi shape memory alloy (SMA) are investigated via molecular dynamics simulations. To this end, a new Nb-Ni-Ti ternary interatomic potential based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) is developed and employed. The origin of the unique phenomena of quasi-linear elasticity, slim hysteresis, and reduction in Young's modulus observed for pre-strained nanowire-SMA composites is uncovered. The results demonstrate the importance of plastic deformation in the embedded Nb nanowires and reveal how the deformation facilitates the just-mentioned, unprecedented phenomena. A simple and straightforwardly obtainable descriptor to correlate and monitor Young's modulus evolution during pre-straining is proposed. Furthermore, our simulations suggest that the desired Young's modulus can be obtained for a wide range of application temperatures through appropriate pre-straining.
