By reworking a theory first proposed by physicists in the 1920s, the researchers discovered a new way to predict important characteristics of a new material before it's been created. The new formula allows computers to model the properties of a material up to 100,000 times faster than previously possible and vastly expands the range of properties scientists can study.
"The equation scientists were using before was inefficient and consumed huge amounts of computing power, so we were limited to modeling only a few hundred atoms of a perfect material," said Emily Carter, the engineering professor who led the project.
"But most materials aren't perfect," said Carter, the Arthur W. Marks '19 Professor of Mechanical and Aerospace Engineering and Applied and Computational Mathematics. "Important properties are actually determined by the flaws, but to understand those you need to look at thousands or tens of thousands of atoms so the defects are included. Using this new equation, we've been able to model up to a million atoms, so we get closer to the real properties of a substance."
By offering a panoramic view of how substances behave in the real world, the theory gives scientists a tool for developing materials that can be used for designing new technologies. Car frames made from lighter, strong metal alloys, for instance, might make vehicles more energy efficient, and smaller, faster electronic devices might be produced using nanowires with diameters tens of thousands of times smaller than that of a human hair.
