A better way to model the behavior of metal alloys

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Companies working at the frontier of aerospace, energy, and computing are constantly looking for new materials to improve performance. But in order to understand how those materials will actually behave once they’re inside rockets or on computer chips, companies first have to make the material and then test it. That’s because even the most powerful simulation techniques struggle to model the complex chemical arrangements in most of today’s solid materials.

The problem adds costs and time to materials innovation.

Now a team of MIT researchers has created a way to accurately model the behavior of metals, regardless of the complexity of their chemical arrangement. At the center of the approach are machine-learning models that make simulations of materials faster and more accurate. The researchers improved those models by building training datasets that capture the diversity of atomic environments in chemically disordered materials.

In a new paper in Sciences Advances, the researchers showed their approach could be used to accurately predict material properties for a diverse group of metal alloys under a range of conditions. They also showed how the approach could be used to develop new materials, especially in scenarios where experimentation is expensive.

“The focus of the paper is metallic alloys, which is the field I work in, but this could be adapted to other types of materials, like semiconductors,” says senior author Rodrigo Freitas, MIT’s TDK Career Development Professor in Materials Science and Engineering. “This is not specific to any one application — you could use this approach to create new sustainable steels, new materials for aerospace, and more.

That’s what makes this exciting.”

Joining Freitas on the paper are first author Killian Sheriff PhD ’26; MIT PhD students Daniel Xiao and Yifan Cao; and University of Sheffield Senior Lecturer Lewis R. Owen.

Material properties are mostly determined by the internal arrangement of their chemical elements. Even if two materials have