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February 25, 2010

Equation for materials innovation that is 100,000 times Faster at Modeling Properties

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.

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." Before only hundreds of atoms could be modeled accurately.

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.



Paul Madden, a chemistry professor and provost of The Queen's College at Oxford University, who originally introduced Carter to this field of research, described the work as a "significant breakthrough" that could allow researchers to substantially expand the range of materials that can be studied in this manner. "This opens up a new class of material physics problems to realistic simulation," he said.

Their new model, published online Jan. 26 in Physical Review B, a journal of the American Physical Society, provides a practical method for predicting the kinetic energy of electrons in semiconductors from only the electron density.

Coupled with advances published last year by Carter and Linda Hung, a graduate student in applied and computational mathematics, the new model extends the range of elements and quantities of material that can be accurately simulated.

The researchers hope that by moving beyond the concepts introduced by Thomas and Fermi more than 80 years ago, their work will speed future innovations. "Before people could only look at small bits of materials and perfect crystals," Carter said. "Now we can accurately apply quantum mechanics at scales of matter never possible before."

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