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What are the different ways to model smart materials under radiation?

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Smart materials are materials that can change their properties or behavior in response to external stimuli, such as temperature, stress, electric field, or radiation. They have many applications in engineering, medicine, and defense, but they also face challenges from the harsh environments they operate in. Radiation, in particular, can damage the structure and functionality of smart materials, affecting their performance and reliability. How can we model the effects of radiation on smart materials and predict their behavior under different conditions? In this article, we will explore some of the different ways to model smart materials under radiation, and discuss their advantages and limitations.

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1 Molecular dynamics

Molecular dynamics (MD) is a computational method that simulates the motion and interactions of atoms and molecules in a material. It can capture the microscopic processes that occur when radiation hits a material, such as displacement, collision, recombination, and defect formation. MD can also model the changes in the mechanical, thermal, and electrical properties of smart materials due to radiation damage. However, MD is limited by the computational cost and time required to simulate large systems and long time scales. Therefore, it is often used to study small regions of interest or short-term phenomena.

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2 Continuum mechanics

Continuum mechanics is a branch of mechanics that treats materials as continuous media, ignoring their atomic structure. It can describe the macroscopic behavior and deformation of smart materials under radiation, using equations that relate the stress, strain, temperature, and electric potential. Continuum mechanics can also incorporate constitutive models that account for the effects of radiation on the material properties, such as elastic modulus, thermal expansion, and piezoelectric coefficient. However, continuum mechanics cannot capture the details of the radiation-induced damage at the atomic level, and may require empirical parameters that are difficult to measure or calibrate.

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3 Multiscale modeling

Multiscale modeling is a hybrid approach that combines different methods and scales to model smart materials under radiation. It can bridge the gap between the atomic and macroscopic levels, and capture the interactions and feedbacks between them. For example, multiscale modeling can use MD to generate data on the defect formation and evolution in a material, and then use continuum mechanics to calculate the stress and strain fields and the resulting changes in the material properties. Multiscale modeling can also use other methods, such as Monte Carlo, finite element, or machine learning, to model different aspects of smart materials under radiation. However, multiscale modeling is complex and challenging, and requires careful integration and validation of the different methods and scales.

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Ravichandran Kollarigowda, Ph.D.

Senior Scientist, Research Project Leader, Polymer Materials
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Simulating how radiation impacts smart materials can feel super complex given all the scales involved—from tiny atomic collisions to changes in macro properties we can actually measure. It's like radiation damage originates at the atomic dance floor, but then somehow reshapes the overall global environment. Multiscale modeling aims to link models across all these levels to capture the whole picture. For example, we can use molecular dynamics, which basically tracks particles on the nanoscale, to understand early defect formation. We then take that key intel and plug it into larger-scale methods to simulate long-term evolutionary and performance changes. It's all about information flow across model sizes and disciplines (engineering design).

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4 Experimental validation

Experimental validation is an essential step to verify and improve the accuracy and reliability of the models for smart materials under radiation. It involves exposing the smart materials to controlled sources of radiation, such as X-rays, gamma rays, or neutrons, and measuring their properties and behavior before and after irradiation. Experimental validation can also provide data and insights that can help develop or refine the models and parameters. However, experimental validation is limited by the availability and accessibility of the radiation facilities, the cost and time of the experiments, and the safety and ethical issues involved.

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Mari?lle Wouters

MaterialsXpert and Director at MaterialsXpertise
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Validation is the most important part of setting up a model and using it. In most models assumptions are made that make calculations faster, simplify the system (i.e. less components) and it needs to be checked whether these assumptions make sense. After validation adaptations can be made to fine-tune the model.

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5 Here’s what else to consider

This is a space to share examples, stories, or insights that don’t fit into any of the previous sections. What else would you like to add?

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What are the different ways to model smart materials under radiation?

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1 Molecular dynamics

2 Continuum mechanics

3 Multiscale modeling

4 Experimental validation

5 Here’s what else to consider

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