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Molecular Dynamics Simulations for Nanoscale Insight into the Phase Transformation and Deformation Behavior of Shape-Memory Materials

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Shape Memory Composites Based on Polymers and Metals for 4D Printing

Abstract

The shape-memory materials (SMMs) have a unique characteristic that they can remember their original shape prior to the deformation and return to their original shape after deformation on the application of the right stimulus such as heat, light, and chemical reaction. The shape-memory properties make these materials unique for structural applications, automobile, biomedical, aerospace, and actuators in micro-electromechanical systems (MEMSs). Few metallic alloy systems and most of the polymers exhibit shape-memory behavior, which can be programmed to achieve desired functionality in many of the applications. The temperature/strain-induced reversible martensitic phase transformation causes the shape-memory effects in the shape-memory alloys (SMAs). The transformation from hard to soft phase during the glass transition or melting attributes to the shape-memory behavior in shape-memory polymers (SMPs). The phase transformations causing the shape-memory effects are due to the atomic/molecular-level rearrangements of atoms/molecules, which are difficult and expensive to monitor through in situ experimental studies. In this scenario, molecular dynamics (MD) simulations provide significant insight into atomic-level details of the structural changes during loading or thermal treatment. It is evident that the MD simulations are a powerful tool for atomic-scale analysis of transformation and deformation characteristics of SMMs. This chapter provides a comprehensive review of the usage of MD simulations for a better and deeper understanding of the transformation and deformation behavior of SMMs.

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Authors and Affiliations

  1. Department of Metallurgical and Materials Engineering, National Institute of Technology Rourkela, Rourkela, 769001, Odisha, India

    Natraj Yedla

  2. Department of Metallurgical and Materials Engineering, National Institute of Technology Tiruchirappalli, Tiruchirappalli, 620015, Tamil Nadu, India

    Sameer Aman Salman & V. Karthik

Authors
  1. Natraj Yedla
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  2. Sameer Aman Salman
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  3. V. Karthik
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Correspondence to V. Karthik .

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Editors and Affiliations

  1. Center for Advanced Materials, Qatar University, Doha, Qatar

    Muni Raj Maurya

  2. Center for Advanced Materials, Qatar University, Doha, Qatar

    Kishor Kumar Sadasivuni

  3. Department of Mechanical and Industrial Engineering, Qatar University, Doha, Qatar

    John-John Cabibihan

  4. UPV/EHU Science Park, Basque Center for Materials, Application, Leioa, Spain

    Shahzada Ahmad

  5. UPV/EHU Science Park, Basque Center for Materials, Application, Leioa, Spain

    Samrana Kazim

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Yedla, N., Salman, S.A., Karthik, V. (2022). Molecular Dynamics Simulations for Nanoscale Insight into the Phase Transformation and Deformation Behavior of Shape-Memory Materials. In: Maurya, M.R., Sadasivuni, K.K., Cabibihan, JJ., Ahmad, S., Kazim, S. (eds) Shape Memory Composites Based on Polymers and Metals for 4D Printing. Springer, Cham. https://doi.org/10.1007/978-3-030-94114-7_4

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  • DOI: https://doi.org/10.1007/978-3-030-94114-7_4

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  • Publisher Name: Springer, Cham

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  • Online ISBN: 978-3-030-94114-7

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