Progress in molecular dynamics simulation of NiTi shape memory alloys
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摘要: 分子动力学技术作为一种精确高效的原子尺度材料微观结构和组织研究方法，在降低研发成本的同时，对试验研究具有指导意义，可在一定程度上弥补NiTi合金研究中因分析技术滞后而导致的试验数据不足和理论解释困难等问题。首先概述了NiTi合金的形状记忆效应和超弹性特性，介绍了分子动力学的基本原理和模拟NiTi合金的常用势函数，然后重点介绍了分子动力学模拟在研究NiTi 合金力学行为和相变方面的应用现状，包括晶粒尺寸、孔隙率、非晶相、Ni含量等因素对其性能的影响，凸显了分子动力学方法在研究NiTi形状记忆合金中的优势。使用分子动力学技术模拟不同参数对性能的影响，可指导试验研究，针对性地改进材料制备工艺，提高材料的形状记忆效应、超弹性和耐磨损性等性能，推动新型高性能NiTi合金材料的开发和应用。
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关键词:
- NiTi形状记忆合金 /
- 力学行为 /
- 相变 /
- 分子动力学模拟
Abstract: Molecular dynamics (MD) serves as an indispensable tool for investigating the microstructure and organization of atomic-scale materials, providing invaluable guidance for experimental research while concurrently mitigating research costs. This technique effectively compensates for the paucity of experimental data and the intricacies of theoretical interpretation encountered in the study of NiTi alloys, which are constrained by the limitations of analytical technologies. This paper commenced by summarizing the shape memory effect and superelastic properties of NiTi alloys. Subsequently, the fundamental principles of molecular dynamics and the prevalent potential functions utilized for simulating NiTi alloys were delineated. The emphasis was placed on the application of MD simulation in the examination of the mechanical behavior and phase transitions of NiTi alloys. The influence of grain size, porosity, amorphous phase, and nickel content on the properties of NiTi shape memory alloys was elucidated, highlighting the advantages of MD methods in this research domain. The utilization of MD technology to simulate the impact of various parameters on material properties can facilitate experimental research, enhance the material preparation process, and bolster the shape memory effect, super elasticity, and wear resistance of the material. Consequently, this research endeavor facilitates the advancement and utilization of novel, high-performance NiTi alloy materials.-
Key words:
- NiTi shape memory alloy /
- mechanical behavior /
- phase change /
- molecular dynamics
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图 1 孪晶马氏体、非孪晶马氏体和奥氏体的（a）应力-温度相图，（b）相互转化关系，（c）OWSME的应力-应变-温度响应，（d）超弹性的应力-应变响应[21]
Figure 1. Twinned martensite, non-twinned martensite and austenite: (a) Stress-temperature phase diagram, (b) the mutual transformation relationship, (c) stress-strain-temperature response diagram of OWSME, (d) stress-strain response diagram of superelasticity[21]
图 5 多孔NiTi的机械性能对约化平均线性孔径$ \mathrm{l}\mathrm{o}\mathrm{g}\left(\bar{l}/\bar{{l}_{0}}\right) $和孔隙率$ \varnothing $的依赖性[60]
红线表示在孔隙率为0.55时的切片，黄色圆圈表示孔隙率为0.55时具有纳米级孔隙的材料，绿色圆圈表示孔隙率为0.55时具有微米级孔隙的材料(a)杨氏模量E；(b)屈服强度$ {\sigma }_{y} $；(c)极限强度$ {\sigma }_{f} $
Figure 5. The mechanical properties of porous NiTi depend on the reduced mean linear pore size $ \mathrm{l}\mathrm{o}\mathrm{g}\left(\bar{l}/\bar{{l}_{0}}\right) $ and porosity $ \varnothing $ [60]
图 6 拉伸加载时PC模型(dave = 15 nm)中单个晶粒的相变行为：加载至6%应变时PC模型中的(a)相分布和 (b)取向分布（原子根据晶格取向着色）；(c)所选晶粒中B19'马氏体的形核和生长过程
Figure 6. Phase transition behavior of individual grains in PC model (dave = 15 nm) under tensile loading: (a) phase distribution, (b) orientation distribution (atoms are colored according to lattice orientation) in the PC model when loaded to 6% strain and (c) growth of B19' martensite in selected grains
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