Investigation of H-center diffusion in sodium chloride by molecular dynamics simulation

Datadien, K. (2013) Investigation of H-center diffusion in sodium chloride by molecular dynamics simulation.

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Abstract:Irradiation of a NaCl crystal with ions leads to the creation of several types of color centers, including F- and H-centers. Since opposed to F-centers, H-centers are mobile at room temperature, their behavior determines the crystal coloration process. Therefore we investigate clustering and migration of H-centers in a NaCl crystal on a 200ps timescale using a molecular dynamics simulation. The clustering is measured and mostly occurs in the first 20 ps of the simulation. The clusters are not seen to migrate through the lattice. Non-clustered H-centers are mobile, but do not seem to have a clear directional diffusion on this timescale.
Item Type:Essay (Bachelor)
Faculty:TNW: Science and Technology
Subject:33 physics
Programme:Applied Physics BSc (56962)
Link to this item:http://purl.utwente.nl/essays/63570
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