Self diffusion parameters from non-empirical pair potentials

S. Dorfman, D. Fuks, J. Pelleg, Sergey Rashkeev

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

A scheme for construction of the pair potential from non-empirical calculations of electronic structure of solids is suggested. As an example, parameters of Lennard-Jones potential are obtained for fcc Cs, based on LMTO calculations of energy parameters. Vacancy formation and migration energies for fcc Cs are calculated from this first-principles pair potential. In addition, the frequency of vibration and the jump probability of an atom are calculated and it is shown that they are direction dependent.

Original languageEnglish
Title of host publicationMaterials Research Society Symposium Proceedings
Place of PublicationPittsburgh, PA, United States
PublisherPubl by Materials Research Society
Pages193-198
Number of pages6
Volume291
ISBN (Print)1558991867
Publication statusPublished - 1993
Externally publishedYes
EventProceedings of the Materials Research Society Symposium - Boston, MA, USA
Duration: 30 Nov 19923 Dec 1992

Other

OtherProceedings of the Materials Research Society Symposium
CityBoston, MA, USA
Period30/11/923/12/92

Fingerprint

Lennard-Jones potential
Vacancies
Electronic structure
Atoms
Direction compound

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Dorfman, S., Fuks, D., Pelleg, J., & Rashkeev, S. (1993). Self diffusion parameters from non-empirical pair potentials. In Materials Research Society Symposium Proceedings (Vol. 291, pp. 193-198). Pittsburgh, PA, United States: Publ by Materials Research Society.

Self diffusion parameters from non-empirical pair potentials. / Dorfman, S.; Fuks, D.; Pelleg, J.; Rashkeev, Sergey.

Materials Research Society Symposium Proceedings. Vol. 291 Pittsburgh, PA, United States : Publ by Materials Research Society, 1993. p. 193-198.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Dorfman, S, Fuks, D, Pelleg, J & Rashkeev, S 1993, Self diffusion parameters from non-empirical pair potentials. in Materials Research Society Symposium Proceedings. vol. 291, Publ by Materials Research Society, Pittsburgh, PA, United States, pp. 193-198, Proceedings of the Materials Research Society Symposium, Boston, MA, USA, 30/11/92.
Dorfman S, Fuks D, Pelleg J, Rashkeev S. Self diffusion parameters from non-empirical pair potentials. In Materials Research Society Symposium Proceedings. Vol. 291. Pittsburgh, PA, United States: Publ by Materials Research Society. 1993. p. 193-198
Dorfman, S. ; Fuks, D. ; Pelleg, J. ; Rashkeev, Sergey. / Self diffusion parameters from non-empirical pair potentials. Materials Research Society Symposium Proceedings. Vol. 291 Pittsburgh, PA, United States : Publ by Materials Research Society, 1993. pp. 193-198
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