Diffusion and kinetics from first-principles |
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Materials:
Metals
Semiconductors
Ceramics
Organic
Application: Structural Electronic Energy Technique: Computation |
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Kinetic properties of materials play an essential role in determining the performance of devices such as batteries and fuel cells as well as the mechanism and rates of phase transformations during processing. We are developing techniques and software to predict diffusion coefficients of solids from first-principles. We focus on (i) elucidating the role of structure, configurational disorder and strain on activation barriers and (ii) on the statistical mechanical formalism that enables us to calculate diffusion coefficients in non-dilute, multi-component, crystalline solids starting with first-principles calculated migration barriers. |