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An anharmonic contribution to the Helmholtz free energy O(lambda 6)

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Show simple item record Gad El-Rab, Shenouda en_US 2009-10-02T13:19:44Z 2009-10-02T13:19:44Z 1973-10-02T13:19:44Z
dc.description.abstract The anharmonic contributions of order A6 to the Helmholtz free energy for a crystal in which every atom is on a site of inversion symmetry, have been evaluated The cor~esponding diagrams in the various orders of the perturbation theory have been presented The validity of the expressions given is for high temperatures. Numerical calculations for the diagrams which contribute to the free energy have been worked out for a nearest-n~ighbour central-force model of a facecentered cubic lattice in the high-temperature limit and in the leading term and the Ludwig approximations. The accuracy of the Ludwig approximation in evaluating the Brillouin-zone sums has been investigated. Expansion for all diagrams in the high-temperature limit has been carried out The contribution to the specific heat involves a linear as well as cubic term~ We have applied Lennard-Jones, Morse and Exponential 6 types of potentials. A comparison between the contribution to the free energy of order A6 to that of order A4 has been made. en_US
dc.language.iso eng en_US
dc.publisher Brock University en_US
dc.subject Crystallography, Mathematical. en_US
dc.title An anharmonic contribution to the Helmholtz free energy O(lambda 6) en_US
dc.type Electronic Thesis or Dissertation en_US M.Sc. Chemistry en_US Masters en_US
dc.contributor.department Department of Chemistry en_US Faculty of Mathematics and Science en_US

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