Atomistic simulation of shape memory effect (SME) and superelasticity (SE) in nano-porous NiTi shape memory alloy (SMA)

S Gur and GN Frantziskonis and K Muralidharan, COMPUTATIONAL MATERIALS SCIENCE, 152, 28-37 (2018).

DOI: 10.1016/j.commatsci.2018.05.031

Porosity can play an important role in altering the phase transformation characteristics of NiTi shape memory alloys (SMA), thus changing its shape memory as well as its superelasticity properties. This work, based on atomistic simulations of binary NiTi SMA, documents the effects of porosity at the nanometer length scale on phase fraction evolution kinetics, transformation temperatures, and stress-strain response. Classical molecular dynamics simulations are performed using a well- examined and verified Finnis-Sinclair type embedded-atom method interatomic potential. Simulation results for the nano-porous NiTi with various porosity configurations are compared to non-porous NiTi. The martensite phase fraction and transformation temperatures increase noticeably with increasing porosity, and the stress-strain response shows noticeable variation with porosity. The residual strain and hysteretic energy dissipation capacity increase significantly with increasing porosity.

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