Calculations of vacancy formation and migration energies of fcc Cs by the LMTO-method

Application to self diffusion

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

Research output: Contribution to journalArticle

Abstract

Vacancy formation and migration energies of fcc Cs were calculated from first principles by the LMTO-method. The change in slope of the Arrhenius curve for the diffusion coefficient as a function of temperature is discussed and its occurrence is explained by vacancies concentration dependence of the energy of formation. The frequency of vibration and the jump probability of an atom were calculated and it is shown that they are direction dependent.

Original languageEnglish
Pages (from-to)469-473
Number of pages5
JournalZeitschrift für Physik B Condensed Matter
Volume92
Issue number4
DOIs
Publication statusPublished - 1 Dec 1993
Externally publishedYes

Fingerprint

energy of formation
Vacancies
diffusion coefficient
occurrences
slopes
Atoms
vibration
energy
curves
atoms
Temperature
temperature
Direction compound

Keywords

  • 61.70.Bv
  • 66.30.Fq

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Calculations of vacancy formation and migration energies of fcc Cs by the LMTO-method : Application to self diffusion. / Fuks, D.; Pelleg, J.; Rashkeev, Sergey; Dorfman, S.

In: Zeitschrift für Physik B Condensed Matter, Vol. 92, No. 4, 01.12.1993, p. 469-473.

Research output: Contribution to journalArticle

@article{a1bc8dea3d6b41faae5e5bc80930e976,
title = "Calculations of vacancy formation and migration energies of fcc Cs by the LMTO-method: Application to self diffusion",
abstract = "Vacancy formation and migration energies of fcc Cs were calculated from first principles by the LMTO-method. The change in slope of the Arrhenius curve for the diffusion coefficient as a function of temperature is discussed and its occurrence is explained by vacancies concentration dependence of the energy of formation. The frequency of vibration and the jump probability of an atom were calculated and it is shown that they are direction dependent.",
keywords = "61.70.Bv, 66.30.Fq",
author = "D. Fuks and J. Pelleg and Sergey Rashkeev and S. Dorfman",
year = "1993",
month = "12",
day = "1",
doi = "10.1007/BF01320510",
language = "English",
volume = "92",
pages = "469--473",
journal = "Zeitschrift fur Physik B-Condensed Matter",
issn = "0722-3277",
publisher = "Springer New York",
number = "4",

}

TY - JOUR

T1 - Calculations of vacancy formation and migration energies of fcc Cs by the LMTO-method

T2 - Application to self diffusion

AU - Fuks, D.

AU - Pelleg, J.

AU - Rashkeev, Sergey

AU - Dorfman, S.

PY - 1993/12/1

Y1 - 1993/12/1

N2 - Vacancy formation and migration energies of fcc Cs were calculated from first principles by the LMTO-method. The change in slope of the Arrhenius curve for the diffusion coefficient as a function of temperature is discussed and its occurrence is explained by vacancies concentration dependence of the energy of formation. The frequency of vibration and the jump probability of an atom were calculated and it is shown that they are direction dependent.

AB - Vacancy formation and migration energies of fcc Cs were calculated from first principles by the LMTO-method. The change in slope of the Arrhenius curve for the diffusion coefficient as a function of temperature is discussed and its occurrence is explained by vacancies concentration dependence of the energy of formation. The frequency of vibration and the jump probability of an atom were calculated and it is shown that they are direction dependent.

KW - 61.70.Bv

KW - 66.30.Fq

UR - http://www.scopus.com/inward/record.url?scp=34250077351&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34250077351&partnerID=8YFLogxK

U2 - 10.1007/BF01320510

DO - 10.1007/BF01320510

M3 - Article

VL - 92

SP - 469

EP - 473

JO - Zeitschrift fur Physik B-Condensed Matter

JF - Zeitschrift fur Physik B-Condensed Matter

SN - 0722-3277

IS - 4

ER -