It can take three decades before a new alloy makes its way from a glimmer in a scientist's mind to,say, the body of an airplane. That's because the development of alloys requires years of experiments to characterize the materials' mechanical properties. But what if you could model those characteristics in a computer? UC Berkeley engineer Daryl Chrzan is doing just that. He uses computational materials science to predict the properties of materials from the bottom up. His research could impact fields as diverse as nanotechnology and aeronautics.

"The intent of our work is to start with the properties of atoms and predict the larger scale properties that we experience everyday," says Chrzan, a professor in the Department of Materials Science and Engineering.

Already, scientists use computational tools to gain insight into the optical and electronic properties of certain materials. Predicting the mechanical properties, how a piece of metal will bend, for example, is a much harder problem though. That's because the number of degrees of freedom of a typical solid, how a number of ways the atoms can move, is "enormous," Chrzan says. A typical cubic centimeter of a metal contains 10 to the 22nd (10 followed by 22 zeros) atoms. Storing even the initial conditions of those atoms would require more computer memory than exists in the world, he explains. The difficulty is compounded by the fact that the structure of a material is not symmetric--defects are what allow it to bend in the first place.

by David Pescovitz



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