Researchers have learned how to design the nanoscale features of materials to make them four times stronger without making them brittle. The new insight is the result of a significant improvement to an existing computer model that allowed researchers to, for the first time, simulate the complex mechanical behavior of nanostructures in metals.

The work, described in the Proceedings of the National Academy of Sciences by researchers at MIT, OhioState, and the Georgia Institute of Technology, could lead to more-durable materials for gears in microscale machines. It could also lead to coatings that dramatically improve the performance of larger-scale structures, such as metal plating on artificial joints, says Subra Suresh, professor of materials science and engineering at MIT.

To overcome this problem, the researchers modified the method so that it can be used to model materials in which the duration of these rare events isn’t known, or in which the events take place over long time scales. “It’s a nice modification that gives you additional freedom if you don’t know exactly where you’re going to end up,” Kaxiras says.

“It gives us the ability to link nanoscale features to the mechanical properties of materials,” Suresh says.

The researchers used the model to understand for the first time the way that nanostructures in copper can make the material three to four times stronger without the usual trade-off of making the material more brittle. What they found could help them optimize the properties of copper, Suresh says.

The answer lies in the way that copper atoms interact with interfaces between and within the microscopic crystals that make up copper. Within each of these crystals, called grains, atoms are free to slide past one another in certain directions but not others when a force is applied to the material. But when the atoms reach the edge of a grain, they meet atoms in the neighboring grain that aren’t free to move in that same direction. As a result, the atoms stop slipping. For decades, researchers have known that making the grains smaller–say, 10 nanometers across instead of a few micrometers–makes the material stronger. That’s because there are more grains and, therefore, more boundaries that prevent the atoms from shifting.

If too much force is applied, however, the dislocated atoms at these boundaries can cause the materials to break apart. This makes nanostructured materials more brittle.

The new version of copper contains another set of boundaries, called twins. These occur inside a grain when atoms on either side of an imaginary line are mirror images of each other. In the new copper, the grains are much larger than 10 nanometers, but they’re divided into twins with boundaries about 10 nanometers apart. These boundaries are much more orderly than grain boundaries are.