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Molecular dynamics and simulations studies of metal surfaces

@ Atlanta University Center Robert W. Woodruff Library

Raphuthi, Akie M


ThesisM.S.PhysicsBulk phonon spectra for several noble metals have been investigated, and the results are being reported in this thesis. The parameters appearing in the semi empirical glue model, are fitted to several physical properties of the noble metals. The calculation of the surface structure and dynamics of (100), (110), and (111) surfaces of aluminum using molecular dynamics and an empirical many body interatomic potential is presented. The multilayer relaxation of these surfaces was calculated by use of simulated annealing. Surface phonon spectra at finite, low temperatures was calculated by means of time-dependent correlation functions. Results are compared with experimental measurements and other calculations.Electronic theses & dissertations collection for Atlanta University & Clark Atlanta University
Created Date:
1994 06 01
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Atlanta University Center Robert W. Woodruff Library

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Digital Library of Georgia