Phonon frequencies and elastic constants of cubic Pu from electronic structure theory

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The phonon frequencies and elastic constants of plutonium are calculated using a model for the electronic structure that treats the valance electrons as a pseudopotential and the f-electrons in tight-binding theory. An effective interaction between ions is presented with electron screening treated in the Thomas-Fermi approximation and the f-electrons contributing bonding and repulsive terms to the potential. The phonon frequencies and elastic constants are calculated using the face-centered cubic lattice structure for both the {alpha}-, and {delta}-phases of Pu. The electronic structure predicts the qualitative behavior of the elastic constants and the transverse branches of the phonon dispersion curves in ... continued below

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13 p.

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Straub, G.K. November 1, 1996.

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Description

The phonon frequencies and elastic constants of plutonium are calculated using a model for the electronic structure that treats the valance electrons as a pseudopotential and the f-electrons in tight-binding theory. An effective interaction between ions is presented with electron screening treated in the Thomas-Fermi approximation and the f-electrons contributing bonding and repulsive terms to the potential. The phonon frequencies and elastic constants are calculated using the face-centered cubic lattice structure for both the {alpha}-, and {delta}-phases of Pu. The electronic structure predicts the qualitative behavior of the elastic constants and the transverse branches of the phonon dispersion curves in agreement with experimental values of the elastic constants for B-phase Pu.

Physical Description

13 p.

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INIS; OSTI as DE97001926

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  • Other Information: PBD: Nov 1996

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  • Other: DE97001926
  • Report No.: LA--13193-MS
  • Grant Number: W-7405-ENG-36
  • DOI: 10.2172/435314 | External Link
  • Office of Scientific & Technical Information Report Number: 435314
  • Archival Resource Key: ark:/67531/metadc674509

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  • November 1, 1996

Added to The UNT Digital Library

  • July 25, 2015, 2:20 a.m.

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  • Feb. 26, 2016, 3:14 p.m.

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Straub, G.K. Phonon frequencies and elastic constants of cubic Pu from electronic structure theory, report, November 1, 1996; New Mexico. (digital.library.unt.edu/ark:/67531/metadc674509/: accessed September 25, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.