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<p>Shape memory alloys (SMAs) are known for their ability to revert to their original shape upon unloading, exhibiting what is known as superelasticity behavior. Traditional continuum-based constitutive models rely heavily on a large number of tests to reproduce the superelasticity response. Recent studies on NiTi SMAs using molecular dynamics (MD) and the ab-initio approach based on density functional theory (DFT) have examined their behavior without the need for extensive experimental efforts. However, in presenting the MD-based models, previous work was limited to demonstrating only a few cases where the simulation was satisfactory. However, when a large number of scenarios are considered, the limitations become clear. In this work, several interatomic potentials in MD are utilized to study a wide range of conditions in NiTi SMAs. These scenarios include predicting transformation stress, tension–compression asymmetry, stress hysteresis, Clausius-Clapeyron curves, elastic moduli, recoverable strains, martensite crystal phase details, and temperature changes during the transformation. The work highlights the advantages and limitations of the MD potential models, providing a critical assessment. This paper honors the memory of Prof. Franco Furgiuele, University of Calabria. It was a privilege to be his friend and colleague. His sudden passing in summer 2024 was a profound loss for our community. He will be forever remembered for his cherished memories and profound insights into mechanical engineering (written by Prof. Sehitoglu).</p>

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Direct Comparison of Molecular Dynamics Models for Superelasticity in NiTi

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年9月19日

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  • Daegun You,
  • Ahmed Sameer Khan Mohammed,
  • Huseyin Sehitoglu

摘要

Shape memory alloys (SMAs) are known for their ability to revert to their original shape upon unloading, exhibiting what is known as superelasticity behavior. Traditional continuum-based constitutive models rely heavily on a large number of tests to reproduce the superelasticity response. Recent studies on NiTi SMAs using molecular dynamics (MD) and the ab-initio approach based on density functional theory (DFT) have examined their behavior without the need for extensive experimental efforts. However, in presenting the MD-based models, previous work was limited to demonstrating only a few cases where the simulation was satisfactory. However, when a large number of scenarios are considered, the limitations become clear. In this work, several interatomic potentials in MD are utilized to study a wide range of conditions in NiTi SMAs. These scenarios include predicting transformation stress, tension–compression asymmetry, stress hysteresis, Clausius-Clapeyron curves, elastic moduli, recoverable strains, martensite crystal phase details, and temperature changes during the transformation. The work highlights the advantages and limitations of the MD potential models, providing a critical assessment. This paper honors the memory of Prof. Franco Furgiuele, University of Calabria. It was a privilege to be his friend and colleague. His sudden passing in summer 2024 was a profound loss for our community. He will be forever remembered for his cherished memories and profound insights into mechanical engineering (written by Prof. Sehitoglu).