Natural Descriptors for Materials Dynamics
A new framework aims to help researchers understand, model, and tailor the non-linear, dynamical properties of materials.
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- Sven Rudin
The massive amount of data from molecular dynamics simulations of a material can be daunting. The new framework extracts the key collective atomic motion, paving the way to deeper understanding of materials and enabling better control of functionality.
Natural descriptors for materials dynamics
Materials are increasingly studied with computer simulations. The data from the simulations allow the observation of how the behavior of the material differs with changes in pressure and temperature. But connecting the material behavior with how the atoms move has been challenging, because their movement becomes intertwined when described in traditional terms such as lattice vibration modes.
