Self diffusion parameters from non-empirical pair potentials

S. Dorfman, D. Fuks, J. Pelleg, S. 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 Theory and Modelling
PublisherPubl by Materials Research Society
Pages193-198
Number of pages6
ISBN (Print)1558991867
Publication statusPublished - 1 Jan 1993
EventProceedings of the Materials Research Society Symposium - Boston, MA, USA
Duration: 30 Nov 19923 Dec 1992

Publication series

NameMaterials Research Society Symposium Proceedings
Volume291
ISSN (Print)0272-9172

Other

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

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ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

Dorfman, S., Fuks, D., Pelleg, J., & Rashkeev, S. (1993). Self diffusion parameters from non-empirical pair potentials. In Materials Theory and Modelling (pp. 193-198). (Materials Research Society Symposium Proceedings; Vol. 291). Publ by Materials Research Society.