Molecular Dynamics Investigation on Grain Size-Dependent Superelastic Behavior of CuZr Shape Memory Alloys

MX Zhu and K Wang and HT Zhong and HH Shen and Y Zhang and XL Fu and YZ Yang, METALS, 15, 142 (2025).

DOI: 10.3390/met15020142

The superelasticity of CuZr shape memory alloys (SMAs) originates from stress-induced transformations between the B2 (austenite) and B19' (martensite) phases. Grain size is a key parameter affecting the superelasticity of shape memory alloys. Previous studies on NiTi, Fe- based, and Cu-based SMAs confirm that altering grain size effectively regulates superelasticity. Current research on the influence of grain size on the superelasticity of CuZr shape memory alloys (SMAs) is relatively sparse. This study employs molecular dynamics simulations to evaluate the effect of grain size on the superelasticity of CuZr SMAs through uniaxial loading-unloading tests. Polycrystalline samples with grain sizes of 6.59 nm, 5 nm, and 4 nm were analyzed. The results indicate that reducing grain size can decrease the irrecoverable strain, thereby enhancing superelasticity. The improvement in superelasticity is attributed to a higher recovery rate of the martensite-to-austenite transformation, allowing more plastic deformation within the grain interior to recover during unloading, and thereby reducing the irrecoverable strain. The recovery rate of the martensite-to-austenite transformation is closely related to the elastic strain energy accumulated within the grain interior during loading.

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