New Simulation Technique Unlocks Insights into Crystal Defects

Lawrence Livermore National Lab researchers develop advanced modeling to predict material properties and performance.

Mar. 13, 2026 at 3:18am

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Researchers at Lawrence Livermore National Laboratory have created a new simulation technique that allows atoms to move in and out of crystal structures, overcoming long-standing challenges in modeling complex defects like grain boundaries. This breakthrough enables more accurate predictions of material properties and performance, especially for applications in extreme environments like fusion reactors.

Why it matters

Understanding how crystal defects affect material properties is crucial for improving the design and production of a wide range of technologies, from protective walls in fusion energy plants to the magnets that power electric motors. The new modeling approach provides a powerful tool to study these defects in detail and unlock insights that were previously impossible to obtain.

The details

The simulation technique focuses on two key types of crystal defects: point defects, where atoms are missing or extra atoms are wedged in, and grain boundaries, where two crystals with different orientations meet. Unlike traditional methods that abruptly add or remove atoms, the new approach gradually pushes and pulls atoms into place, replicating how atoms naturally adjust in real-world defects. This allows the model to predict grain boundary structures and phase transitions at realistic temperatures.

  • The study was published in Physical Review Letters in March 2026.

The players

Lawrence Livermore National Laboratory (LLNL)

A U.S. Department of Energy national laboratory that conducts research in areas such as national security, energy, the environment, and basic science.

Flynn Walsh

A postdoctoral researcher at LLNL and lead author of the study.

Timofey Frolov

An LLNL scientist and principal investigator on the project.

Babak Sadigh

An LLNL author on the study.

Joseph McKeown

An LLNL author on the study.

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What they’re saying

“Cracks often find it easier to grow along grain boundaries, which can cause materials to fracture. This is just one example of how defects affect the properties of materials ranging from protective walls in fusion energy plants to the magnets that power most electric motors.”

— Flynn Walsh, LLNL postdoctoral researcher

“For the first time, this new technique opens the door to predicting grain boundary structures and phase transitions at finite temperatures. This enables more accurate modeling of materials used in extreme environments such as fusion reactors.”

— Timofey Frolov, LLNL scientist

What’s next

The researchers plan to further refine and apply the new simulation technique to study the behavior of materials in extreme environments, such as those found in fusion energy plants.

The takeaway

This breakthrough in modeling crystal defects at realistic temperatures represents a significant advancement in materials science, paving the way for improved design and performance of a wide range of technologies that rely on the unique properties of crystalline materials.