Abstract: NiTi shape memory alloys (SMAs) exhibit unique shape memory effects, superelasticity, and excellent fatigue resistance, making them pro-mising for micro- and nanoscale applications. Understanding their phase transformation behavior and mechanical response at the nanoscale is essential to support their further integration into advanced devices. In this study, molecular dynamics (MD) simulations are employed and combined with compatibility theory to investigate the temperature-induced martensitic transformation of a [111]-oriented single-crystal NiTi SMA. Results show that, under a constant temperature ramping rate, the forward transformation from austenite to martensite occurs more rapidly than the reverse transformation. After transformation, the single-crystal NiTi develops a triangular self-accommodating martensite pattern composed of three domains, with each interface intersecting along a common line on the {111} orientation. Within these domains, three distinct martensite variants M1, M5 and M9 dominate. Compatibility analysis confirms that all the domain interfaces in this structure satisfy their corresponding twinning equation, indicating that all interfaces in the model are compatible. Furthermore, global compatibility analysis of the triangular self-accommodating structure shows that there are four possible theoretical compatible solutions corresponding to the simulation results. These findings provide valuable insights into the nanoscale transformation mechanisms of NiTi SMAs and offer a theoretical basis for the structural design of NiTi-based nanoactuators.
李逸帆, 吴文平, 尹颢. [111]取向单晶NiTi温度诱导相变马氏体结构相容性的分子动力学研究[J]. 材料导报, 2026, 40(10): 25040232-7.
LI Yifan, WU Wenping, YIN Hao. Molecular Dynamics Study on the Compatibility of Martensitic Structure After Temperature Induced Transformation in [111]-oriented Single Crystal NiTi. Materials Reports, 2026, 40(10): 25040232-7.
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2026, Vol. 40 
